N-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide

C29H27N3O2 — CID 11351397

IUPACN-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
SMILESCn1ccc2c1CCCCN2C(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C29H27N3O2/c1-31-20-18-27-26(31)13-7-8-19-32(27)29(34)22-14-16-23(17-15-22)30-28(33)25-12-6-5-11-24(25)21-9-3-2-4-10-21/h2-6,9-12,14-18,20H,7-8,13,19H2,1H3,(H,30,33)
InChIKeyRRHOINWFAMAGIC-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.93
Rot. Bonds4

About N-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide

N-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 11351397) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID11351397
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC NameN-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
SMILESCn1ccc2c1CCCCN2C(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C29H27N3O2/c1-31-20-18-27-26(31)13-7-8-19-32(27)29(34)22-14-16-23(17-15-22)30-28(33)25-12-6-5-11-24(25)21-9-3-2-4-10-21/h2-6,9-12,14-18,20H,7-8,13,19H2,1H3,(H,30,33)
InChIKeyRRHOINWFAMAGIC-UHFFFAOYSA-N
XLogP5.93
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (CID 11351397) is N-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is Cn1ccc2c1CCCCN2C(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of N-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is RRHOINWFAMAGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-31-20-18-27-26(31)13-7-8-19-32(27)29(34)22-14-16-23(17-15-22)30-28(33)25-12-6-5-11-24(25)21-9-3-2-4-10-21/h2-6,9-12,14-18,20H,7-8,13,19H2,1H3,(H,30,33).
What are the key properties of N-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
N-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 449.55 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 11351397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).