(1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one

C19H16ClN3O — CID 129373176

IUPAC(1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
SMILESCN1c2cccc(Cl)c2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21
InChIInChI=1S/C19H16ClN3O/c1-22-15-8-4-6-13(20)16(15)19(24)23-10-9-12-11-5-2-3-7-14(11)21-17(12)18(22)23/h2-8,18,21H,9-10H2,1H3/t18-/m0/s1
InChIKeyWTMFHRNUWGPWKP-SFHVURJKSA-N
MW337.81 g/mol
LogP3.97
Rot. Bonds

About (1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one

(1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one (PubChem CID 129373176) has the molecular formula C19H16ClN3O and a molecular weight of 337.81 g/mol. Its IUPAC name is (1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one.

Molecular Properties

Compound Name(1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
PubChem CID129373176
Molecular FormulaC19H16ClN3O
Molecular Weight337.81 g/mol
Exact Mass337.10
IUPAC Name(1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
SMILESCN1c2cccc(Cl)c2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21
InChIInChI=1S/C19H16ClN3O/c1-22-15-8-4-6-13(20)16(15)19(24)23-10-9-12-11-5-2-3-7-14(11)21-17(12)18(22)23/h2-8,18,21H,9-10H2,1H3/t18-/m0/s1
InChIKeyWTMFHRNUWGPWKP-SFHVURJKSA-N
XLogP3.97
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one with MolForge

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Related Compounds

16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 56967936
16-fluoro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 56967934
(1S)-16-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 162664349
21-(4-chlorophenyl)-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171356450
N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide
CID 56967136
21-(4-methylphenyl)-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171356147
4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide
CID 170561065
21-but-2-ynyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171457808
15-methyl-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-14-one
CID 155810534
16-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 122185179
(1S)-N-(3-chloro-2-methylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92901542
21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171457813

Frequently Asked Questions

What is the IUPAC name of (1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The IUPAC name of (1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one (CID 129373176) is (1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one.
What is the SMILES notation for (1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The canonical SMILES for (1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one is CN1c2cccc(Cl)c2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21.
What is the InChIKey of (1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The InChIKey is WTMFHRNUWGPWKP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16ClN3O/c1-22-15-8-4-6-13(20)16(15)19(24)23-10-9-12-11-5-2-3-7-14(11)21-17(12)18(22)23/h2-8,18,21H,9-10H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
(1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one has a molecular weight of 337.81 g/mol, XLogP of 3.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one is sourced from PubChem (CID 129373176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).