N-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide

C35H32ClN3O2 — CID 10231366

IUPACN-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2CC3C4CCC(CC4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIInChI=1S/C35H32ClN3O2/c36-31-20-26(37-34(40)29-12-6-5-11-28(29)23-8-2-1-3-9-23)16-19-30(31)35(41)39-22-33-24-14-17-27(18-15-24)38(33)21-25-10-4-7-13-32(25)39/h1-13,16,19-20,24,27,33H,14-15,17-18,21-22H2,(H,37,40)
InChIKeyDDSLRSIEDFCEEP-UHFFFAOYSA-N
MW562.11 g/mol
LogP7.66
Rot. Bonds4

About N-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide

N-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 10231366) has the molecular formula C35H32ClN3O2 and a molecular weight of 562.11 g/mol. Its IUPAC name is N-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID10231366
Molecular FormulaC35H32ClN3O2
Molecular Weight562.11 g/mol
Exact Mass561.22
IUPAC NameN-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2CC3C4CCC(CC4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIInChI=1S/C35H32ClN3O2/c36-31-20-26(37-34(40)29-12-6-5-11-28(29)23-8-2-1-3-9-23)16-19-30(31)35(41)39-22-33-24-14-17-27(18-15-24)38(33)21-25-10-4-7-13-32(25)39/h1-13,16,19-20,24,27,33H,14-15,17-18,21-22H2,(H,37,40)
InChIKeyDDSLRSIEDFCEEP-UHFFFAOYSA-N
XLogP7.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide (CID 10231366) is N-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide is O=C(Nc1ccc(C(=O)N2CC3C4CCC(CC4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is DDSLRSIEDFCEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O2/c36-31-20-26(37-34(40)29-12-6-5-11-28(29)23-8-2-1-3-9-23)16-19-30(31)35(41)39-22-33-24-14-17-27(18-15-24)38(33)21-25-10-4-7-13-32(25)39/h1-13,16,19-20,24,27,33H,14-15,17-18,21-22H2,(H,37,40).
What are the key properties of N-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide?
N-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 562.11 g/mol, XLogP of 7.66, 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-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 10231366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).