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

C29H33N3O2 — CID 59190364

IUPAC(4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one
SMILESC=C(C)C[C@]1(c2ccccc2)CCCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)N1
InChIInChI=1S/C29H33N3O2/c1-21(2)20-29(26-9-6-5-7-10-26)16-8-17-32(28(34)30-29)22(3)23-11-13-24(14-12-23)25-15-18-31(4)27(33)19-25/h5-7,9-15,18-19,22H,1,8,16-17,20H2,2-4H3,(H,30,34)/t22-,29-/m0/s1
InChIKeyFAHGYXWZJSULKO-ZTOMLWHTSA-N
MW455.60 g/mol
LogP5.78
Rot. Bonds6

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

(4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one (PubChem CID 59190364) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one
PubChem CID59190364
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name(4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one
SMILESC=C(C)C[C@]1(c2ccccc2)CCCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)N1
InChIInChI=1S/C29H33N3O2/c1-21(2)20-29(26-9-6-5-7-10-26)16-8-17-32(28(34)30-29)22(3)23-11-13-24(14-12-23)25-15-18-31(4)27(33)19-25/h5-7,9-15,18-19,22H,1,8,16-17,20H2,2-4H3,(H,30,34)/t22-,29-/m0/s1
InChIKeyFAHGYXWZJSULKO-ZTOMLWHTSA-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 (4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one?
The IUPAC name of (4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one (CID 59190364) is (4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one.
What is the SMILES notation for (4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one?
The canonical SMILES for (4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one is C=C(C)C[C@]1(c2ccccc2)CCCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)N1.
What is the InChIKey of (4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one?
The InChIKey is FAHGYXWZJSULKO-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-21(2)20-29(26-9-6-5-7-10-26)16-8-17-32(28(34)30-29)22(3)23-11-13-24(14-12-23)25-15-18-31(4)27(33)19-25/h5-7,9-15,18-19,22H,1,8,16-17,20H2,2-4H3,(H,30,34)/t22-,29-/m0/s1.
What are the key properties of (4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one?
(4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-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 (4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one is sourced from PubChem (CID 59190364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).