(3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one

C24H32N2O3 — CID 124732266

IUPAC(3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2ccccc2C[C@@H]1CCC(=O)N1CCCCC[C@H]1[C@@H]1CCCCC1=O
InChIInChI=1S/C24H32N2O3/c27-22-12-6-4-9-19(22)21-11-2-1-7-15-26(21)23(28)14-13-18-16-17-8-3-5-10-20(17)25-24(18)29/h3,5,8,10,18-19,21H,1-2,4,6-7,9,11-16H2,(H,25,29)/t18-,19-,21-/m0/s1
InChIKeyJLMLMGLOFNTMST-ZJOUEHCJSA-N
MW396.53 g/mol
LogP4.11
Rot. Bonds4

About (3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one

(3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 124732266) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID124732266
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2ccccc2C[C@@H]1CCC(=O)N1CCCCC[C@H]1[C@@H]1CCCCC1=O
InChIInChI=1S/C24H32N2O3/c27-22-12-6-4-9-19(22)21-11-2-1-7-15-26(21)23(28)14-13-18-16-17-8-3-5-10-20(17)25-24(18)29/h3,5,8,10,18-19,21H,1-2,4,6-7,9,11-16H2,(H,25,29)/t18-,19-,21-/m0/s1
InChIKeyJLMLMGLOFNTMST-ZJOUEHCJSA-N
XLogP4.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one (CID 124732266) is (3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one is O=C1Nc2ccccc2C[C@@H]1CCC(=O)N1CCCCC[C@H]1[C@@H]1CCCCC1=O.
What is the InChIKey of (3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is JLMLMGLOFNTMST-ZJOUEHCJSA-N. The full InChI is InChI=1S/C24H32N2O3/c27-22-12-6-4-9-19(22)21-11-2-1-7-15-26(21)23(28)14-13-18-16-17-8-3-5-10-20(17)25-24(18)29/h3,5,8,10,18-19,21H,1-2,4,6-7,9,11-16H2,(H,25,29)/t18-,19-,21-/m0/s1.
What are the key properties of (3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one?
(3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 396.53 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 124732266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).