(6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one

C27H32N4O2 — CID 92587200

IUPAC(6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2nccn2C)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C27H32N4O2/c1-4-14-30-16-17-31(27(33)25-28-13-15-29(25)3)19-23(26(30)32)18-22-7-5-6-8-24(22)21-11-9-20(2)10-12-21/h5-13,15,23H,4,14,16-19H2,1-3H3/t23-/m0/s1
InChIKeyFLJQAHDEQHVASD-QHCPKHFHSA-N
MW444.58 g/mol
LogP3.95
Rot. Bonds6

About (6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one

(6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one (PubChem CID 92587200) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one
PubChem CID92587200
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2nccn2C)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C27H32N4O2/c1-4-14-30-16-17-31(27(33)25-28-13-15-29(25)3)19-23(26(30)32)18-22-7-5-6-8-24(22)21-11-9-20(2)10-12-21/h5-13,15,23H,4,14,16-19H2,1-3H3/t23-/m0/s1
InChIKeyFLJQAHDEQHVASD-QHCPKHFHSA-N
XLogP3.95
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one (CID 92587200) is (6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2nccn2C)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O.
What is the InChIKey of (6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one?
The InChIKey is FLJQAHDEQHVASD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-4-14-30-16-17-31(27(33)25-28-13-15-29(25)3)19-23(26(30)32)18-22-7-5-6-8-24(22)21-11-9-20(2)10-12-21/h5-13,15,23H,4,14,16-19H2,1-3H3/t23-/m0/s1.
What are the key properties of (6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one?
(6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one has a molecular weight of 444.58 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 92587200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).