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

C35H33N3O2 — CID 10279928

IUPACN-[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)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C35H33N3O2/c39-34(31-12-6-5-11-30(31)24-8-2-1-3-9-24)36-28-18-14-26(15-19-28)35(40)38-23-33-25-16-20-29(21-17-25)37(33)22-27-10-4-7-13-32(27)38/h1-15,18-19,25,29,33H,16-17,20-23H2,(H,36,39)
InChIKeyRHNOFZVTGNOXAN-UHFFFAOYSA-N
MW527.67 g/mol
LogP7.01
Rot. Bonds4

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

N-[4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 10279928) has the molecular formula C35H33N3O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[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-[4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID10279928
Molecular FormulaC35H33N3O2
Molecular Weight527.67 g/mol
Exact Mass527.26
IUPAC NameN-[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)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C35H33N3O2/c39-34(31-12-6-5-11-30(31)24-8-2-1-3-9-24)36-28-18-14-26(15-19-28)35(40)38-23-33-25-16-20-29(21-17-25)37(33)22-27-10-4-7-13-32(27)38/h1-15,18-19,25,29,33H,16-17,20-23H2,(H,36,39)
InChIKeyRHNOFZVTGNOXAN-UHFFFAOYSA-N
XLogP7.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[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-[4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide (CID 10279928) is N-[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-[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-[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)cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is RHNOFZVTGNOXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O2/c39-34(31-12-6-5-11-30(31)24-8-2-1-3-9-24)36-28-18-14-26(15-19-28)35(40)38-23-33-25-16-20-29(21-17-25)37(33)22-27-10-4-7-13-32(27)38/h1-15,18-19,25,29,33H,16-17,20-23H2,(H,36,39).
What are the key properties of N-[4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide?
N-[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 527.67 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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 10279928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).