(6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C25H25N5O3 — CID 92548508

IUPAC(6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)c2ccc(=O)[nH]n2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C25H25N5O3/c1-2-12-29-13-14-30(25(33)22-9-10-23(31)28-27-22)17-20(24(29)32)15-18-6-3-4-8-21(18)19-7-5-11-26-16-19/h2-11,16,20H,1,12-15,17H2,(H,28,31)/t20-/m0/s1
InChIKeySNZGLSHPSGWYDD-FQEVSTJZSA-N
MW443.51 g/mol
LogP2.16
Rot. Bonds6

About (6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92548508) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is (6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92548508
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name(6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)c2ccc(=O)[nH]n2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C25H25N5O3/c1-2-12-29-13-14-30(25(33)22-9-10-23(31)28-27-22)17-20(24(29)32)15-18-6-3-4-8-21(18)19-7-5-11-26-16-19/h2-11,16,20H,1,12-15,17H2,(H,28,31)/t20-/m0/s1
InChIKeySNZGLSHPSGWYDD-FQEVSTJZSA-N
XLogP2.16
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92578958
(6S)-1-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92607762
1-(1-methyl-5-oxopyrrolidine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230164
(6S)-1-(1-methylimidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 92567289
4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110091687
(6R)-6-[(2-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585352
(6S)-1-(cyclopentanecarbonyl)-4-prop-2-enyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548518
(6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 125022388
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229850
(6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124987167
(6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124951107
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230409

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92548508) is (6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is C=CCN1CCN(C(=O)c2ccc(=O)[nH]n2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O.
What is the InChIKey of (6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is SNZGLSHPSGWYDD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-2-12-29-13-14-30(25(33)22-9-10-23(31)28-27-22)17-20(24(29)32)15-18-6-3-4-8-21(18)19-7-5-11-26-16-19/h2-11,16,20H,1,12-15,17H2,(H,28,31)/t20-/m0/s1.
What are the key properties of (6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 443.51 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92548508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).