1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone

C28H28N4O2 — CID 125004091

IUPAC1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)C[C@@H](Cc2cnc3[nH]ccc3c2)C1
InChIInChI=1S/C28H28N4O2/c1-20(33)31-13-14-32(19-22(18-31)15-21-16-24-11-12-29-27(24)30-17-21)28(34)26-10-6-5-9-25(26)23-7-3-2-4-8-23/h2-12,16-17,22H,13-15,18-19H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeySWFOWHGCKOUQKO-QFIPXVFZSA-N
MW452.56 g/mol
LogP4.39
Rot. Bonds4

About 1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone

1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 125004091) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID125004091
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)C[C@@H](Cc2cnc3[nH]ccc3c2)C1
InChIInChI=1S/C28H28N4O2/c1-20(33)31-13-14-32(19-22(18-31)15-21-16-24-11-12-29-27(24)30-17-21)28(34)26-10-6-5-9-25(26)23-7-3-2-4-8-23/h2-12,16-17,22H,13-15,18-19H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeySWFOWHGCKOUQKO-QFIPXVFZSA-N
XLogP4.39
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 110150777
(2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110148510
pyridin-2-yl-[3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)piperidin-1-yl]methanone
CID 175652168
pyridin-3-yl-[3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]methanone
CID 110258466
(1-methylpyrazol-3-yl)-[(3R)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]methanone
CID 95827833
(4-fluorophenyl)-[3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)piperidin-1-yl]methanone
CID 127245013
(4-fluorophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)piperidin-1-yl]methanone
CID 124985689
3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124984055
[3-(4-methoxyphenyl)-2-methylphenyl]-[3-(quinolin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 132766947
5-[[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 95827791
2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 125014558
1-[(3S)-3-[(5-phenyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 95825281

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 125004091) is 1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)C[C@@H](Cc2cnc3[nH]ccc3c2)C1.
What is the InChIKey of 1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is SWFOWHGCKOUQKO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-20(33)31-13-14-32(19-22(18-31)15-21-16-24-11-12-29-27(24)30-17-21)28(34)26-10-6-5-9-25(26)23-7-3-2-4-8-23/h2-12,16-17,22H,13-15,18-19H2,1H3,(H,29,30)/t22-/m0/s1.
What are the key properties of 1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone?
1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 452.56 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 125004091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).