1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one

C29H33N3O2 — CID 68547187

IUPAC1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one
SMILESC=C(C)CC1(c2ccccc2)CCCN([C@@H](C)c2ccc(-c3ccc(=O)n(C)c3)cc2)C(=O)N1
InChIInChI=1S/C29H33N3O2/c1-21(2)19-29(26-9-6-5-7-10-26)17-8-18-32(28(34)30-29)22(3)23-11-13-24(14-12-23)25-15-16-27(33)31(4)20-25/h5-7,9-16,20,22H,1,8,17-19H2,2-4H3,(H,30,34)/t22-,29?/m0/s1
InChIKeyZBHXPLOVLPNTNW-RBQQCVMASA-N
MW455.60 g/mol
LogP5.78
Rot. Bonds6

About 1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one

1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one (PubChem CID 68547187) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one.

Molecular Properties

Compound Name1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one
PubChem CID68547187
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one
SMILESC=C(C)CC1(c2ccccc2)CCCN([C@@H](C)c2ccc(-c3ccc(=O)n(C)c3)cc2)C(=O)N1
InChIInChI=1S/C29H33N3O2/c1-21(2)19-29(26-9-6-5-7-10-26)17-8-18-32(28(34)30-29)22(3)23-11-13-24(14-12-23)25-15-16-27(33)31(4)20-25/h5-7,9-16,20,22H,1,8,17-19H2,2-4H3,(H,30,34)/t22-,29?/m0/s1
InChIKeyZBHXPLOVLPNTNW-RBQQCVMASA-N
XLogP5.78
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one?
The IUPAC name of 1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one (CID 68547187) is 1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one.
What is the SMILES notation for 1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one?
The canonical SMILES for 1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one is C=C(C)CC1(c2ccccc2)CCCN([C@@H](C)c2ccc(-c3ccc(=O)n(C)c3)cc2)C(=O)N1.
What is the InChIKey of 1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one?
The InChIKey is ZBHXPLOVLPNTNW-RBQQCVMASA-N. The full InChI is InChI=1S/C29H33N3O2/c1-21(2)19-29(26-9-6-5-7-10-26)17-8-18-32(28(34)30-29)22(3)23-11-13-24(14-12-23)25-15-16-27(33)31(4)20-25/h5-7,9-16,20,22H,1,8,17-19H2,2-4H3,(H,30,34)/t22-,29?/m0/s1.
What are the key properties of 1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one?
1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one has a molecular weight of 455.60 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one is sourced from PubChem (CID 68547187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).