(4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide

C20H23N3O4 — CID 156585634

IUPAC(4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
SMILESCNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)c3cc(=O)[nH]c4ccccc34)[C@@H]2C1
InChIInChI=1S/C20H23N3O4/c1-21-19(25)12-6-7-17-16(10-12)23(8-9-27-17)20(26)14-11-18(24)22-15-5-3-2-4-13(14)15/h2-5,11-12,16-17H,6-10H2,1H3,(H,21,25)(H,22,24)/t12-,16+,17+/m0/s1
InChIKeyMYYRKXLBJOBTHK-JCURWCKSSA-N
MW369.42 g/mol
LogP1.28
Rot. Bonds2

About (4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide

(4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide (PubChem CID 156585634) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
PubChem CID156585634
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
SMILESCNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)c3cc(=O)[nH]c4ccccc34)[C@@H]2C1
InChIInChI=1S/C20H23N3O4/c1-21-19(25)12-6-7-17-16(10-12)23(8-9-27-17)20(26)14-11-18(24)22-15-5-3-2-4-13(14)15/h2-5,11-12,16-17H,6-10H2,1H3,(H,21,25)(H,22,24)/t12-,16+,17+/m0/s1
InChIKeyMYYRKXLBJOBTHK-JCURWCKSSA-N
XLogP1.28
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide with MolForge

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Related Compounds

4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)-1H-quinolin-2-one
CID 71940629
(4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 155910826
4-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-1H-quinolin-2-one
CID 155505387
4-[(4aR,7aR)-6-(2,4,5,6-tetrahydrocyclopenta[c]pyrrole-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-1H-quinolin-2-one
CID 171673334
N-[(2R,4S)-2-cyclopropyloxan-4-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 97308523
4-[(2S)-2-[(1R)-2-oxocyclohexyl]pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 96535372
N-cyclopropyl-1-(2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxamide
CID 78850429
(5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155508788
4-(2-methyl-3-oxopiperazine-1-carbonyl)-1H-quinolin-2-one
CID 63606060
4-[(2R)-2-methylpiperazine-1-carbonyl]-1H-quinolin-2-one
CID 82704916
4-[(2R)-2-phenylmorpholine-4-carbonyl]-1H-quinolin-2-one
CID 31415081
(2S)-N-(furan-2-ylmethyl)-1-(2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxamide
CID 97185337

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide (CID 156585634) is (4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide is CNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)c3cc(=O)[nH]c4ccccc34)[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The InChIKey is MYYRKXLBJOBTHK-JCURWCKSSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-21-19(25)12-6-7-17-16(10-12)23(8-9-27-17)20(26)14-11-18(24)22-15-5-3-2-4-13(14)15/h2-5,11-12,16-17H,6-10H2,1H3,(H,21,25)(H,22,24)/t12-,16+,17+/m0/s1.
What are the key properties of (4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
(4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-N-methyl-4-(2-oxo-1H-quinoline-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 156585634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).