14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

C21H18ClN3O2 — CID 42537039

IUPAC14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
SMILESCc1nc2oc3c(=O)n(Cc4ccccc4Cl)cnc3c2c2c1CCCC2
InChIInChI=1S/C21H18ClN3O2/c1-12-14-7-3-4-8-15(14)17-18-19(27-20(17)24-12)21(26)25(11-23-18)10-13-6-2-5-9-16(13)22/h2,5-6,9,11H,3-4,7-8,10H2,1H3
InChIKeyTXWHYSLFNXYRBS-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.43
Rot. Bonds2

About 14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (PubChem CID 42537039) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
PubChem CID42537039
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
SMILESCc1nc2oc3c(=O)n(Cc4ccccc4Cl)cnc3c2c2c1CCCC2
InChIInChI=1S/C21H18ClN3O2/c1-12-14-7-3-4-8-15(14)17-18-19(27-20(17)24-12)21(26)25(11-23-18)10-13-6-2-5-9-16(13)22/h2,5-6,9,11H,3-4,7-8,10H2,1H3
InChIKeyTXWHYSLFNXYRBS-UHFFFAOYSA-N
XLogP4.43
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 39310231
3-[(2-chlorophenyl)methyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-one
CID 53004401
14-(2-aminoprop-2-enyl)-8-ethyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 167563073
7-(2-methylpropyl)-13-phenacyl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one
CID 42537060
3-methyl-5-[(2-methylphenyl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 22334920
5-[(4-fluorophenyl)methyl]-11,12-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 39313801
5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 39335710
3-[(2-chlorophenyl)methyl]-6-[(2-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331732
3-[(2-chlorophenyl)methyl]-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 53331971
2-(7-cyclohexyl-12-oxo-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetamide
CID 39352511
3-amino-1-benzyl-5-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 110171164
3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026433

Frequently Asked Questions

What is the IUPAC name of 14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The IUPAC name of 14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (CID 42537039) is 14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.
What is the SMILES notation for 14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The canonical SMILES for 14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is Cc1nc2oc3c(=O)n(Cc4ccccc4Cl)cnc3c2c2c1CCCC2.
What is the InChIKey of 14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The InChIKey is TXWHYSLFNXYRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-12-14-7-3-4-8-15(14)17-18-19(27-20(17)24-12)21(26)25(11-23-18)10-13-6-2-5-9-16(13)22/h2,5-6,9,11H,3-4,7-8,10H2,1H3.
What are the key properties of 14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one has a molecular weight of 379.85 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is sourced from PubChem (CID 42537039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).