N-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide

C34H30ClN3O2 — CID 11757222

IUPACN-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2C[C@H]3C4CCC(C4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIInChI=1S/C34H30ClN3O2/c35-30-19-25(36-33(39)28-12-6-5-11-27(28)22-8-2-1-3-9-22)15-17-29(30)34(40)38-21-32-23-14-16-26(18-23)37(32)20-24-10-4-7-13-31(24)38/h1-13,15,17,19,23,26,32H,14,16,18,20-21H2,(H,36,39)/t23?,26?,32-/m0/s1
InChIKeyXCEVNDYZCVEEJT-LGISWJOYSA-N
MW548.09 g/mol
LogP7.27
Rot. Bonds4

About N-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide

N-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide (PubChem CID 11757222) has the molecular formula C34H30ClN3O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is N-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide
PubChem CID11757222
Molecular FormulaC34H30ClN3O2
Molecular Weight548.09 g/mol
Exact Mass547.20
IUPAC NameN-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2C[C@H]3C4CCC(C4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIInChI=1S/C34H30ClN3O2/c35-30-19-25(36-33(39)28-12-6-5-11-27(28)22-8-2-1-3-9-22)15-17-29(30)34(40)38-21-32-23-14-16-26(18-23)37(32)20-24-10-4-7-13-31(24)38/h1-13,15,17,19,23,26,32H,14,16,18,20-21H2,(H,36,39)/t23?,26?,32-/m0/s1
InChIKeyXCEVNDYZCVEEJT-LGISWJOYSA-N
XLogP7.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide?
The IUPAC name of N-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide (CID 11757222) is N-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide is O=C(Nc1ccc(C(=O)N2C[C@H]3C4CCC(C4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide?
The InChIKey is XCEVNDYZCVEEJT-LGISWJOYSA-N. The full InChI is InChI=1S/C34H30ClN3O2/c35-30-19-25(36-33(39)28-12-6-5-11-27(28)22-8-2-1-3-9-22)15-17-29(30)34(40)38-21-32-23-14-16-26(18-23)37(32)20-24-10-4-7-13-31(24)38/h1-13,15,17,19,23,26,32H,14,16,18,20-21H2,(H,36,39)/t23?,26?,32-/m0/s1.
What are the key properties of N-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide?
N-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide has a molecular weight of 548.09 g/mol, XLogP of 7.27, 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-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 11757222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).