(6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C25H29N5O2 — CID 92591330

IUPAC(6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)CCn2cccn2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O
InChIInChI=1S/C25H29N5O2/c1-2-28-15-16-29(24(31)10-14-30-13-4-12-27-30)19-23(25(28)32)17-20-6-8-21(9-7-20)22-5-3-11-26-18-22/h3-9,11-13,18,23H,2,10,14-17,19H2,1H3/t23-/m0/s1
InChIKeyJGYSESNCPXEPAI-QHCPKHFHSA-N
MW431.54 g/mol
LogP2.88
Rot. Bonds7

About (6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92591330) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92591330
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name(6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)CCn2cccn2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O
InChIInChI=1S/C25H29N5O2/c1-2-28-15-16-29(24(31)10-14-30-13-4-12-27-30)19-23(25(28)32)17-20-6-8-21(9-7-20)22-5-3-11-26-18-22/h3-9,11-13,18,23H,2,10,14-17,19H2,1H3/t23-/m0/s1
InChIKeyJGYSESNCPXEPAI-QHCPKHFHSA-N
XLogP2.88
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230537
(6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591520
(6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 136892325
(6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591363
4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230401
(6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92591288
(6R)-4-ethyl-1-(3-fluorobenzoyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591509
1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110123368
(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591280
1-(1-methylimidazole-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229858
(6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124974078
(6R)-4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591315

Frequently Asked Questions

What is the IUPAC name of (6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92591330) is (6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(C(=O)CCn2cccn2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O.
What is the InChIKey of (6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is JGYSESNCPXEPAI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-2-28-15-16-29(24(31)10-14-30-13-4-12-27-30)19-23(25(28)32)17-20-6-8-21(9-7-20)22-5-3-11-26-18-22/h3-9,11-13,18,23H,2,10,14-17,19H2,1H3/t23-/m0/s1.
What are the key properties of (6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 431.54 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92591330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).