[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone

C15H19ClN2O3 — CID 122084603

IUPAC[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone
SMILESCOc1cccc(Cl)c1C(=O)N1C[C@H]2OCCN(C)[C@H]2C1
InChIInChI=1S/C15H19ClN2O3/c1-17-6-7-21-13-9-18(8-11(13)17)15(19)14-10(16)4-3-5-12(14)20-2/h3-5,11,13H,6-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyDIWUDFWQYIVCJO-WCQYABFASA-N
MW310.78 g/mol
LogP1.50
Rot. Bonds2

About [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone

[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone (PubChem CID 122084603) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone
PubChem CID122084603
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone
SMILESCOc1cccc(Cl)c1C(=O)N1C[C@H]2OCCN(C)[C@H]2C1
InChIInChI=1S/C15H19ClN2O3/c1-17-6-7-21-13-9-18(8-11(13)17)15(19)14-10(16)4-3-5-12(14)20-2/h3-5,11,13H,6-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyDIWUDFWQYIVCJO-WCQYABFASA-N
XLogP1.50
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone with MolForge

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Related Compounds

(3,4-dimethoxyphenyl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128974421
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4,5-dimethoxy-2-methylphenyl)methanone
CID 129350637
benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 163270264
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]methanone
CID 126803348
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone
CID 126813643
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1,7-naphthyridin-8-yl)methanone
CID 136586518
[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone
CID 124798189
(4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
CID 44553780
(2-chloro-6-methoxyphenyl)-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124688075
[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 129485599
(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(2,6-dimethoxyphenyl)methanone
CID 69121998
(2-bromo-6-chlorophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647342

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone?
The IUPAC name of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone (CID 122084603) is [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone.
What is the SMILES notation for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone?
The canonical SMILES for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone is COc1cccc(Cl)c1C(=O)N1C[C@H]2OCCN(C)[C@H]2C1.
What is the InChIKey of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone?
The InChIKey is DIWUDFWQYIVCJO-WCQYABFASA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-17-6-7-21-13-9-18(8-11(13)17)15(19)14-10(16)4-3-5-12(14)20-2/h3-5,11,13H,6-9H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone?
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone has a molecular weight of 310.78 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone is sourced from PubChem (CID 122084603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).