5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole

C124H95Cl5N34O9 — CID 162146815

IUPAC5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
SMILESCCC#Cc1ncn2c1Cn1c(COC)nnc1-c1cc(Cl)ccc1-2.COCc1nnc2n1Cc1c(-c3nc4ccccc4o3)ncn1-c1ccc(Cl)cc1-2.COCc1nnc2n1Cc1c(C#CCc3ccccc3)ncn1-c1ccc(Cl)cc1-2.Cc1ccc2c(c1)-n1nnc(C)c1Cc1c(-c3ncco3)ncn1-2.Clc1ccc2c(c1)-c1nnc(COCc3ccccc3)n1Cc1c(-c3ncco3)ncn1-2.Clc1ccc2c(c1)-c1nnc(COc3ccccc3)n1Cc1c(-c3ncco3)ncn1-2
InChIInChI=1S/C23H17ClN6O2.C23H18ClN5O.C22H15ClN6O2.C21H15ClN6O2.C18H16ClN5O.C17H14N6O/c24-16-6-7-18-17(10-16)22-28-27-20(13-31-12-15-4-2-1-3-5-15)29(22)11-19-21(26-14-30(18)19)23-25-8-9-32-23;1-30-14-22-26-27-23-18-12-17(24)10-11-20(18)29-15-25-19(21(29)13-28(22)23)9-5-8-16-6-3-2-4-7-16;23-14-6-7-17-16(10-14)21-27-26-19(12-31-15-4-2-1-3-5-15)28(21)11-18-20(25-13-29(17)18)22-24-8-9-30-22;1-29-10-18-25-26-20-13-8-12(22)6-7-15(13)28-11-23-19(16(28)9-27(18)20)21-24-14-4-2-3-5-17(14)30-21;1-3-4-5-14-16-9-23-17(10-25-2)21-22-18(23)13-8-12(19)6-7-15(13)24(16)11-20-14;1-10-3-4-12-14(7-10)23-13(11(2)20-21-23)8-15-16(19-9-22(12)15)17-18-5-6-24-17/h1-10,14H,11-13H2;2-4,6-7,10-12,15H,8,13-14H2,1H3;1-10,13H,11-12H2;2-8,11H,9-10H2,1H3;6-8,11H,3,9-10H2,1-2H3;3-7,9H,8H2,1-2H3
InChIKeyZKQVMMJFBGSOLA-UHFFFAOYSA-N
MW2382.62 g/mol
LogP22.57
Rot. Bonds18

About 5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole

5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole (PubChem CID 162146815) has the molecular formula C124H95Cl5N34O9 and a molecular weight of 2382.62 g/mol. Its IUPAC name is 5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
PubChem CID162146815
Molecular FormulaC124H95Cl5N34O9
Molecular Weight2382.62 g/mol
Exact Mass2378.65
IUPAC Name5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
SMILESCCC#Cc1ncn2c1Cn1c(COC)nnc1-c1cc(Cl)ccc1-2.COCc1nnc2n1Cc1c(-c3nc4ccccc4o3)ncn1-c1ccc(Cl)cc1-2.COCc1nnc2n1Cc1c(C#CCc3ccccc3)ncn1-c1ccc(Cl)cc1-2.Cc1ccc2c(c1)-n1nnc(C)c1Cc1c(-c3ncco3)ncn1-2.Clc1ccc2c(c1)-c1nnc(COCc3ccccc3)n1Cc1c(-c3ncco3)ncn1-2.Clc1ccc2c(c1)-c1nnc(COc3ccccc3)n1Cc1c(-c3ncco3)ncn1-2
InChIInChI=1S/C23H17ClN6O2.C23H18ClN5O.C22H15ClN6O2.C21H15ClN6O2.C18H16ClN5O.C17H14N6O/c24-16-6-7-18-17(10-16)22-28-27-20(13-31-12-15-4-2-1-3-5-15)29(22)11-19-21(26-14-30(18)19)23-25-8-9-32-23;1-30-14-22-26-27-23-18-12-17(24)10-11-20(18)29-15-25-19(21(29)13-28(22)23)9-5-8-16-6-3-2-4-7-16;23-14-6-7-17-16(10-14)21-27-26-19(12-31-15-4-2-1-3-5-15)28(21)11-18-20(25-13-29(17)18)22-24-8-9-30-22;1-29-10-18-25-26-20-13-8-12(22)6-7-15(13)28-11-23-19(16(28)9-27(18)20)21-24-14-4-2-3-5-17(14)30-21;1-3-4-5-14-16-9-23-17(10-25-2)21-22-18(23)13-8-12(19)6-7-15(13)24(16)11-20-14;1-10-3-4-12-14(7-10)23-13(11(2)20-21-23)8-15-16(19-9-22(12)15)17-18-5-6-24-17/h1-10,14H,11-13H2;2-4,6-7,10-12,15H,8,13-14H2,1H3;1-10,13H,11-12H2;2-8,11H,9-10H2,1H3;6-8,11H,3,9-10H2,1-2H3;3-7,9H,8H2,1-2H3
InChIKeyZKQVMMJFBGSOLA-UHFFFAOYSA-N
XLogP22.57
TPSA441.45 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds18
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002382.62
LogP ≤ 522.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?
The IUPAC name of 5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole (CID 162146815) is 5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole.
What is the SMILES notation for 5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?
The canonical SMILES for 5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole is CCC#Cc1ncn2c1Cn1c(COC)nnc1-c1cc(Cl)ccc1-2.COCc1nnc2n1Cc1c(-c3nc4ccccc4o3)ncn1-c1ccc(Cl)cc1-2.COCc1nnc2n1Cc1c(C#CCc3ccccc3)ncn1-c1ccc(Cl)cc1-2.Cc1ccc2c(c1)-n1nnc(C)c1Cc1c(-c3ncco3)ncn1-2.Clc1ccc2c(c1)-c1nnc(COCc3ccccc3)n1Cc1c(-c3ncco3)ncn1-2.Clc1ccc2c(c1)-c1nnc(COc3ccccc3)n1Cc1c(-c3ncco3)ncn1-2.
What is the InChIKey of 5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?
The InChIKey is ZKQVMMJFBGSOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O2.C23H18ClN5O.C22H15ClN6O2.C21H15ClN6O2.C18H16ClN5O.C17H14N6O/c24-16-6-7-18-17(10-16)22-28-27-20(13-31-12-15-4-2-1-3-5-15)29(22)11-19-21(26-14-30(18)19)23-25-8-9-32-23;1-30-14-22-26-27-23-18-12-17(24)10-11-20(18)29-15-25-19(21(29)13-28(22)23)9-5-8-16-6-3-2-4-7-16;23-14-6-7-17-16(10-14)21-27-26-19(12-31-15-4-2-1-3-5-15)28(21)11-18-20(25-13-29(17)18)22-24-8-9-30-22;1-29-10-18-25-26-20-13-8-12(22)6-7-15(13)28-11-23-19(16(28)9-27(18)20)21-24-14-4-2-3-5-17(14)30-21;1-3-4-5-14-16-9-23-17(10-25-2)21-22-18(23)13-8-12(19)6-7-15(13)24(16)11-20-14;1-10-3-4-12-14(7-10)23-13(11(2)20-21-23)8-15-16(19-9-22(12)15)17-18-5-6-24-17/h1-10,14H,11-13H2;2-4,6-7,10-12,15H,8,13-14H2,1H3;1-10,13H,11-12H2;2-8,11H,9-10H2,1H3;6-8,11H,3,9-10H2,1-2H3;3-7,9H,8H2,1-2H3.
What are the key properties of 5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?
5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole has a molecular weight of 2382.62 g/mol, XLogP of 22.57, 18 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-ynyl-15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-benzoxazole;15-chloro-9-(methoxymethyl)-5-(3-phenylprop-1-ynyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;2-[15-chloro-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-[15-chloro-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole;2-(5,16-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole is sourced from PubChem (CID 162146815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).