3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole

C23H19N7O2 — CID 126497601

IUPAC3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole
SMILESCc1ccc2c(c1)-c1nnc(COc3ccccc3)n1Cc1c(-c3nc(C)no3)ncn1-2
InChIInChI=1S/C23H19N7O2/c1-14-8-9-18-17(10-14)22-27-26-20(12-31-16-6-4-3-5-7-16)29(22)11-19-21(24-13-30(18)19)23-25-15(2)28-32-23/h3-10,13H,11-12H2,1-2H3
InChIKeyQSTQQKWVCXYBFJ-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.74
Rot. Bonds4

About 3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole

3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole (PubChem CID 126497601) has the molecular formula C23H19N7O2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole
PubChem CID126497601
Molecular FormulaC23H19N7O2
Molecular Weight425.45 g/mol
Exact Mass425.16
IUPAC Name3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole
SMILESCc1ccc2c(c1)-c1nnc(COc3ccccc3)n1Cc1c(-c3nc(C)no3)ncn1-2
InChIInChI=1S/C23H19N7O2/c1-14-8-9-18-17(10-14)22-27-26-20(12-31-16-6-4-3-5-7-16)29(22)11-19-21(24-13-30(18)19)23-25-15(2)28-32-23/h3-10,13H,11-12H2,1-2H3
InChIKeyQSTQQKWVCXYBFJ-UHFFFAOYSA-N
XLogP3.74
TPSA96.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-methyl-3-[15-methyl-9-[(4-methylphenoxy)methyl]-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]-1,2,4-oxadiazole
CID 170195344
5-[15-bromo-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]-3-methyl-1,2,4-oxadiazole
CID 135228234
3-[15-fluoro-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]-5-methyl-1,2,4-oxadiazole
CID 118178079
15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[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]-3-methyl-1,2,4-oxadiazole;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-heptaene-5-carbonitrile;9-[(3-fluorophenoxy)methyl]-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile;5-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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]-1,2,4-oxadiazole
CID 161090868
5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 126497606
[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol
CID 126497659
3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-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]-1,2,4-oxadiazole
CID 170195192
8-methoxy-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 21291962
chlorobenzene;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]-4,5-dihydro-1,3-oxazole
CID 169216290
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]-4-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 142401614
2-[2-[9-(methoxymethyl)-15-methyl-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]ethynyl]-5-methyl-1,3-thiazole
CID 157480618
[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]methanol
CID 140963726

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole (CID 126497601) is 3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole is Cc1ccc2c(c1)-c1nnc(COc3ccccc3)n1Cc1c(-c3nc(C)no3)ncn1-2.
What is the InChIKey of 3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole?
The InChIKey is QSTQQKWVCXYBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O2/c1-14-8-9-18-17(10-14)22-27-26-20(12-31-16-6-4-3-5-7-16)29(22)11-19-21(24-13-30(18)19)23-25-15(2)28-32-23/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole?
3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole has a molecular weight of 425.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[15-methyl-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]-1,2,4-oxadiazole is sourced from PubChem (CID 126497601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).