4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole

C18H13Cl2N5O — CID 170951373

IUPAC4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole
SMILESCn1cc2c(n1)-c1cc(Cl)ccc1-n1cnc(-c3nc(CCl)co3)c1C2
InChIInChI=1S/C18H13Cl2N5O/c1-24-7-10-4-15-17(18-22-12(6-19)8-26-18)21-9-25(15)14-3-2-11(20)5-13(14)16(10)23-24/h2-3,5,7-9H,4,6H2,1H3
InChIKeyHTPYCMGOCPLFRI-UHFFFAOYSA-N
MW386.24 g/mol
LogP4.22
Rot. Bonds2

About 4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole

4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole (PubChem CID 170951373) has the molecular formula C18H13Cl2N5O and a molecular weight of 386.24 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole
PubChem CID170951373
Molecular FormulaC18H13Cl2N5O
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole
SMILESCn1cc2c(n1)-c1cc(Cl)ccc1-n1cnc(-c3nc(CCl)co3)c1C2
InChIInChI=1S/C18H13Cl2N5O/c1-24-7-10-4-15-17(18-22-12(6-19)8-26-18)21-9-25(15)14-3-2-11(20)5-13(14)16(10)23-24/h2-3,5,7-9H,4,6H2,1H3
InChIKeyHTPYCMGOCPLFRI-UHFFFAOYSA-N
XLogP4.22
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole with MolForge

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Related Compounds

2-(15-methoxy-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-4-(oxolan-3-yloxymethyl)-1,3-oxazole
CID 170951414
6-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-2,7-dioxa-5-azaspiro[3.4]oct-5-ene
CID 169216435
1-[[3-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one
CID 170951365
5-(15-chloro-10-propan-2-yl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-3-one
CID 170951301
5-(methoxymethyl)-3-(15-methoxy-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazole
CID 169216493
3-(15-chloro-10-ethyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
CID 169216354
5-(15-methoxy-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-(4-methyloxan-4-yl)-1,2,4-oxadiazole
CID 170951543
2-(2-bromo-4-chlorophenyl)-4-(chloromethyl)-1,3-oxazole
CID 107991092
4-(2,4-dichlorophenyl)-2-(16-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)-1,3-oxazole
CID 135139533
3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine
CID 170951445
4-(15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-1,2-oxazole
CID 169216446
5-(15-methyl-10-propan-2-yl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 170951540

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole (CID 170951373) is 4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole is Cn1cc2c(n1)-c1cc(Cl)ccc1-n1cnc(-c3nc(CCl)co3)c1C2.
What is the InChIKey of 4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole?
The InChIKey is HTPYCMGOCPLFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5O/c1-24-7-10-4-15-17(18-22-12(6-19)8-26-18)21-9-25(15)14-3-2-11(20)5-13(14)16(10)23-24/h2-3,5,7-9H,4,6H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole?
4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole has a molecular weight of 386.24 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole is sourced from PubChem (CID 170951373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).