(2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one

C18H22N2O4 — CID 94487246

IUPAC(2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)N2CCO[C@H]3CCC[C@@H]32)C1=O
InChIInChI=1S/C18H22N2O4/c1-12-18(22)20(14-5-2-3-7-16(14)24-12)11-17(21)19-9-10-23-15-8-4-6-13(15)19/h2-3,5,7,12-13,15H,4,6,8-11H2,1H3/t12-,13-,15-/m0/s1
InChIKeyQYDPGXXGGPUOBS-YDHLFZDLSA-N
MW330.38 g/mol
LogP1.58
Rot. Bonds2

About (2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one

(2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 94487246) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID94487246
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)N2CCO[C@H]3CCC[C@@H]32)C1=O
InChIInChI=1S/C18H22N2O4/c1-12-18(22)20(14-5-2-3-7-16(14)24-12)11-17(21)19-9-10-23-15-8-4-6-13(15)19/h2-3,5,7,12-13,15H,4,6,8-11H2,1H3/t12-,13-,15-/m0/s1
InChIKeyQYDPGXXGGPUOBS-YDHLFZDLSA-N
XLogP1.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
(2R)-2-methyl-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1455491
4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
CID 46678516
(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 25346949
2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid
CID 125153960
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119578873
N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277
cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 30092379
N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide
CID 24598510

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one (CID 94487246) is (2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one is C[C@@H]1Oc2ccccc2N(CC(=O)N2CCO[C@H]3CCC[C@@H]32)C1=O.
What is the InChIKey of (2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is QYDPGXXGGPUOBS-YDHLFZDLSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12-18(22)20(14-5-2-3-7-16(14)24-12)11-17(21)19-9-10-23-15-8-4-6-13(15)19/h2-3,5,7,12-13,15H,4,6,8-11H2,1H3/t12-,13-,15-/m0/s1.
What are the key properties of (2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one?
(2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 330.38 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 94487246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).