2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide

C34H29N3O3 — CID 54296763

IUPAC2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide
SMILESCOc1cc(C(=O)C2Nc3ccccc3Cn3cccc32)ccc1NC(=O)c1ccccc1Cc1ccccc1
InChIInChI=1S/C34H29N3O3/c1-40-31-21-25(33(38)32-30-16-9-19-37(30)22-26-13-6-8-15-28(26)35-32)17-18-29(31)36-34(39)27-14-7-5-12-24(27)20-23-10-3-2-4-11-23/h2-19,21,32,35H,20,22H2,1H3,(H,36,39)
InChIKeySBHUNLHMVLWANS-UHFFFAOYSA-N
MW527.62 g/mol
LogP6.74
Rot. Bonds7

About 2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide

2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide (PubChem CID 54296763) has the molecular formula C34H29N3O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide.

Molecular Properties

Compound Name2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide
PubChem CID54296763
Molecular FormulaC34H29N3O3
Molecular Weight527.62 g/mol
Exact Mass527.22
IUPAC Name2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide
SMILESCOc1cc(C(=O)C2Nc3ccccc3Cn3cccc32)ccc1NC(=O)c1ccccc1Cc1ccccc1
InChIInChI=1S/C34H29N3O3/c1-40-31-21-25(33(38)32-30-16-9-19-37(30)22-26-13-6-8-15-28(26)35-32)17-18-29(31)36-34(39)27-14-7-5-12-24(27)20-23-10-3-2-4-11-23/h2-19,21,32,35H,20,22H2,1H3,(H,36,39)
InChIKeySBHUNLHMVLWANS-UHFFFAOYSA-N
XLogP6.74
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide?
The IUPAC name of 2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide (CID 54296763) is 2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide.
What is the SMILES notation for 2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide?
The canonical SMILES for 2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide is COc1cc(C(=O)C2Nc3ccccc3Cn3cccc32)ccc1NC(=O)c1ccccc1Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide?
The InChIKey is SBHUNLHMVLWANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O3/c1-40-31-21-25(33(38)32-30-16-9-19-37(30)22-26-13-6-8-15-28(26)35-32)17-18-29(31)36-34(39)27-14-7-5-12-24(27)20-23-10-3-2-4-11-23/h2-19,21,32,35H,20,22H2,1H3,(H,36,39).
What are the key properties of 2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide?
2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide has a molecular weight of 527.62 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide is sourced from PubChem (CID 54296763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).