1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one

C17H22ClNO3 — CID 97365261

IUPAC1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CCc1ccccc1Cl
InChIInChI=1S/C17H22ClNO3/c1-21-15-8-7-14-17(15)22-11-10-19(14)16(20)9-6-12-4-2-3-5-13(12)18/h2-5,14-15,17H,6-11H2,1H3/t14-,15+,17+/m0/s1
InChIKeySVNXQXITTSDJLM-ZMSDIMECSA-N
MW323.82 g/mol
LogP2.68
Rot. Bonds4

About 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one

1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one (PubChem CID 97365261) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one
PubChem CID97365261
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CCc1ccccc1Cl
InChIInChI=1S/C17H22ClNO3/c1-21-15-8-7-14-17(15)22-11-10-19(14)16(20)9-6-12-4-2-3-5-13(12)18/h2-5,14-15,17H,6-11H2,1H3/t14-,15+,17+/m0/s1
InChIKeySVNXQXITTSDJLM-ZMSDIMECSA-N
XLogP2.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 97365229
1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 97365268
[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-naphthalen-2-ylmethanone
CID 124792115
3-(2-chlorophenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 78785123
1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one
CID 97484205
[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 97365768
methyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 43404780
[(4aR,7S,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 133137733
1-[(3aS,7S,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(4-ethoxyphenyl)propan-1-one
CID 97485211
(4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365748
(E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 125221252
1-[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-pyridin-2-ylethanone
CID 124826822

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one?
The IUPAC name of 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one (CID 97365261) is 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one is CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CCc1ccccc1Cl.
What is the InChIKey of 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one?
The InChIKey is SVNXQXITTSDJLM-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-21-15-8-7-14-17(15)22-11-10-19(14)16(20)9-6-12-4-2-3-5-13(12)18/h2-5,14-15,17H,6-11H2,1H3/t14-,15+,17+/m0/s1.
What are the key properties of 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one?
1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one has a molecular weight of 323.82 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one is sourced from PubChem (CID 97365261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).