N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide

C35H31Cl2N3O2 — CID 20825285

IUPACN-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4C5CCC(C5)N4Cc4cc(Cl)ccc43)c(Cl)c2)cc1
InChIInChI=1S/C35H31Cl2N3O2/c1-21-6-8-22(9-7-21)28-4-2-3-5-29(28)34(41)38-26-12-14-30(31(37)18-26)35(42)40-20-33-23-10-13-27(17-23)39(33)19-24-16-25(36)11-15-32(24)40/h2-9,11-12,14-16,18,23,27,33H,10,13,17,19-20H2,1H3,(H,38,41)/t23?,27?,33-/m1/s1
InChIKeyGUDPRPCHKQSPGM-JIUSLJTMSA-N
MW596.56 g/mol
LogP8.23
Rot. Bonds4

About N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide

N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide (PubChem CID 20825285) has the molecular formula C35H31Cl2N3O2 and a molecular weight of 596.56 g/mol. Its IUPAC name is N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
PubChem CID20825285
Molecular FormulaC35H31Cl2N3O2
Molecular Weight596.56 g/mol
Exact Mass595.18
IUPAC NameN-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4C5CCC(C5)N4Cc4cc(Cl)ccc43)c(Cl)c2)cc1
InChIInChI=1S/C35H31Cl2N3O2/c1-21-6-8-22(9-7-21)28-4-2-3-5-29(28)34(41)38-26-12-14-30(31(37)18-26)35(42)40-20-33-23-10-13-27(17-23)39(33)19-24-16-25(36)11-15-32(24)40/h2-9,11-12,14-16,18,23,27,33H,10,13,17,19-20H2,1H3,(H,38,41)/t23?,27?,33-/m1/s1
InChIKeyGUDPRPCHKQSPGM-JIUSLJTMSA-N
XLogP8.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?
The IUPAC name of N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide (CID 20825285) is N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide.
What is the SMILES notation for N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?
The canonical SMILES for N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide is Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4C5CCC(C5)N4Cc4cc(Cl)ccc43)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?
The InChIKey is GUDPRPCHKQSPGM-JIUSLJTMSA-N. The full InChI is InChI=1S/C35H31Cl2N3O2/c1-21-6-8-22(9-7-21)28-4-2-3-5-29(28)34(41)38-26-12-14-30(31(37)18-26)35(42)40-20-33-23-10-13-27(17-23)39(33)19-24-16-25(36)11-15-32(24)40/h2-9,11-12,14-16,18,23,27,33H,10,13,17,19-20H2,1H3,(H,38,41)/t23?,27?,33-/m1/s1.
What are the key properties of N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?
N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide has a molecular weight of 596.56 g/mol, XLogP of 8.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide is sourced from PubChem (CID 20825285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).