(6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

C27H32N4O3 — CID 26134582

IUPAC(6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C(Cc1c[nH]c2ccccc12)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccncc2)C1
InChIInChI=1S/C27H32N4O3/c32-26(14-21-15-29-25-9-5-4-8-24(21)25)30-16-23(34-19-20-10-12-28-13-11-20)17-31(27(33)18-30)22-6-2-1-3-7-22/h4-5,8-13,15,22-23,29H,1-3,6-7,14,16-19H2/t23-/m0/s1
InChIKeyLSABQFAVJMJSMY-QHCPKHFHSA-N
MW460.58 g/mol
LogP3.69
Rot. Bonds6

About (6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

(6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26134582) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26134582
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name(6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C(Cc1c[nH]c2ccccc12)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccncc2)C1
InChIInChI=1S/C27H32N4O3/c32-26(14-21-15-29-25-9-5-4-8-24(21)25)30-16-23(34-19-20-10-12-28-13-11-20)17-31(27(33)18-30)22-6-2-1-3-7-22/h4-5,8-13,15,22-23,29H,1-3,6-7,14,16-19H2/t23-/m0/s1
InChIKeyLSABQFAVJMJSMY-QHCPKHFHSA-N
XLogP3.69
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one 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-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45160154
1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
CID 45165380
(6S)-1-cyclohexyl-6-phenylmethoxy-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26146714
1-cyclopropyl-4-[2-(1H-indol-3-yl)acetyl]piperazin-2-one
CID 110743361
(6S)-1-cyclohexyl-4-(2-methylpropanoyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26220986
(6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26133474
(6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26134001
1-cyclohexyl-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161759
(6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 26219889
(6R)-1-cyclohexyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26147254
(6S)-1-cyclohexyl-4-(1-propan-2-ylpyrazole-4-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26146652
(6R)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26144031

Frequently Asked Questions

What is the IUPAC name of (6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (CID 26134582) is (6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is O=C(Cc1c[nH]c2ccccc12)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccncc2)C1.
What is the InChIKey of (6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is LSABQFAVJMJSMY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32N4O3/c32-26(14-21-15-29-25-9-5-4-8-24(21)25)30-16-23(34-19-20-10-12-28-13-11-20)17-31(27(33)18-30)22-6-2-1-3-7-22/h4-5,8-13,15,22-23,29H,1-3,6-7,14,16-19H2/t23-/m0/s1.
What are the key properties of (6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
(6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 460.58 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26134582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).