(4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C18H25ClN2O2 — CID 134807157

IUPAC(4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCC(C)N1C(=O)CO[C@H]2CCN(Cc3ccccc3Cl)CC[C@@H]21
InChIInChI=1S/C18H25ClN2O2/c1-13(2)21-16-7-9-20(10-8-17(16)23-12-18(21)22)11-14-5-3-4-6-15(14)19/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyNEBYMUIDQHESJD-IRXDYDNUSA-N
MW336.86 g/mol
LogP2.94
Rot. Bonds3

About (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134807157) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134807157
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name(4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCC(C)N1C(=O)CO[C@H]2CCN(Cc3ccccc3Cl)CC[C@@H]21
InChIInChI=1S/C18H25ClN2O2/c1-13(2)21-16-7-9-20(10-8-17(16)23-12-18(21)22)11-14-5-3-4-6-15(14)19/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyNEBYMUIDQHESJD-IRXDYDNUSA-N
XLogP2.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-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

US10927128, Example 72
CID 135374669
US10927128, Example 73
CID 135374757
9-(4-Chlorobenzyl)-3-(methoxyacetyl)-3,9-diazaspiro[5.6]dodecane
CID 56701264
2-[(2-Chlorophenyl)methyl-cyclopentylamino]-1-(2-methylmorpholin-4-yl)ethanone
CID 56800439
1-[(5aR,8aS)-7-[(2-chlorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420289
(2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone
CID 110128346
(4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139822
(4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134806184
(4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775091
(4aS,9aS)-4-benzyl-7-[(3-methylphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805175
(4aS,9aS)-4-benzyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805526
(4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805867

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134807157) is (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is CC(C)N1C(=O)CO[C@H]2CCN(Cc3ccccc3Cl)CC[C@@H]21.
What is the InChIKey of (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is NEBYMUIDQHESJD-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-13(2)21-16-7-9-20(10-8-17(16)23-12-18(21)22)11-14-5-3-4-6-15(14)19/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 336.86 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-[(2-chlorophenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134807157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).