(4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C17H16ClN3O3 — CID 166294355

IUPAC(4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)c3cc(Cl)cc4cccnc34)C[C@H]2N1
InChIInChI=1S/C17H16ClN3O3/c18-11-6-10-2-1-4-19-16(10)12(7-11)17(23)21-5-3-14-13(8-21)20-15(22)9-24-14/h1-2,4,6-7,13-14H,3,5,8-9H2,(H,20,22)/t13-,14+/m1/s1
InChIKeyRRIKERNEHMOXQW-KGLIPLIRSA-N
MW345.79 g/mol
LogP1.62
Rot. Bonds1

About (4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 166294355) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is (4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID166294355
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name(4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)c3cc(Cl)cc4cccnc34)C[C@H]2N1
InChIInChI=1S/C17H16ClN3O3/c18-11-6-10-2-1-4-19-16(10)12(7-11)17(23)21-5-3-14-13(8-21)20-15(22)9-24-14/h1-2,4,6-7,13-14H,3,5,8-9H2,(H,20,22)/t13-,14+/m1/s1
InChIKeyRRIKERNEHMOXQW-KGLIPLIRSA-N
XLogP1.62
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

(3R)-1-(6-chloroquinoline-8-carbonyl)pyrrolidine-3-carboxylic acid
CID 124610671
(4aS,8aS)-6-(quinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147216
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride
CID 120658469
(4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 122131044
(6-chloroquinolin-8-yl)-(4-imidazol-1-ylpiperidin-1-yl)methanone
CID 51107660
(4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147246
(4aS,8aR)-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135630
(6-chloroquinolin-8-yl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877406
(6-chloroquinolin-8-yl)-[(2R)-2,4-dimethylpiperazin-1-yl]methanone
CID 97094000
N-butyl-1-(6-chloroquinoline-8-carbonyl)-N-methylpiperidine-4-carboxamide
CID 55950411
(4aR,8aS)-6-[3-[(4-chlorophenyl)methoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386978
(4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 124890683

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 166294355) is (4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@H]2CCN(C(=O)c3cc(Cl)cc4cccnc34)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is RRIKERNEHMOXQW-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c18-11-6-10-2-1-4-19-16(10)12(7-11)17(23)21-5-3-14-13(8-21)20-15(22)9-24-14/h1-2,4,6-7,13-14H,3,5,8-9H2,(H,20,22)/t13-,14+/m1/s1.
What are the key properties of (4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 345.79 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 166294355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).