(4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one

C28H28N4O4 — CID 26140222

IUPAC(4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1C[C@@H](C(=O)N2CC(=O)N(Cc3ccccc3)C[C@@H](OCc3ccccn3)C2)c2ccccc2N1
InChIInChI=1S/C28H28N4O4/c33-26-14-24(23-11-4-5-12-25(23)30-26)28(35)32-17-22(36-19-21-10-6-7-13-29-21)16-31(27(34)18-32)15-20-8-2-1-3-9-20/h1-13,22,24H,14-19H2,(H,30,33)/t22-,24-/m1/s1
InChIKeyVSSCIXSBOLMOGY-ISKFKSNPSA-N
MW484.56 g/mol
LogP2.96
Rot. Bonds6

About (4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one

(4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 26140222) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID26140222
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1C[C@@H](C(=O)N2CC(=O)N(Cc3ccccc3)C[C@@H](OCc3ccccn3)C2)c2ccccc2N1
InChIInChI=1S/C28H28N4O4/c33-26-14-24(23-11-4-5-12-25(23)30-26)28(35)32-17-22(36-19-21-10-6-7-13-29-21)16-31(27(34)18-32)15-20-8-2-1-3-9-20/h1-13,22,24H,14-19H2,(H,30,33)/t22-,24-/m1/s1
InChIKeyVSSCIXSBOLMOGY-ISKFKSNPSA-N
XLogP2.96
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45159435
1-benzyl-6-(pyridin-2-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one
CID 45159490
(4R)-7-fluoro-4-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 96542496
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26226669
1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45164788
(4S)-4-[(3S)-3-ethoxypiperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 95582825
1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159271
4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45161660
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 26146741
(6S)-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215280
(6S)-1-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26136738
6-[(3-methoxyphenyl)methoxy]-4-(3-pyrazin-2-ylpropanoyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45165381

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one (CID 26140222) is (4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one is O=C1C[C@@H](C(=O)N2CC(=O)N(Cc3ccccc3)C[C@@H](OCc3ccccn3)C2)c2ccccc2N1.
What is the InChIKey of (4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VSSCIXSBOLMOGY-ISKFKSNPSA-N. The full InChI is InChI=1S/C28H28N4O4/c33-26-14-24(23-11-4-5-12-25(23)30-26)28(35)32-17-22(36-19-21-10-6-7-13-29-21)16-31(27(34)18-32)15-20-8-2-1-3-9-20/h1-13,22,24H,14-19H2,(H,30,33)/t22-,24-/m1/s1.
What are the key properties of (4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
(4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 484.56 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(6S)-4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 26140222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).