(4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C21H24N2O2 — CID 134807960

IUPAC(4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccccc3)CC[C@@H]2N1c1ccccc1
InChIInChI=1S/C21H24N2O2/c24-21-16-25-20-12-14-22(15-17-7-3-1-4-8-17)13-11-19(20)23(21)18-9-5-2-6-10-18/h1-10,19-20H,11-16H2/t19-,20-/m0/s1
InChIKeyXTGJCIMLDQFKRJ-PMACEKPBSA-N
MW336.43 g/mol
LogP3.08
Rot. Bonds3

About (4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134807960) has the molecular formula C21H24N2O2 and a molecular weight of 336.43 g/mol. Its IUPAC name is (4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134807960
Molecular FormulaC21H24N2O2
Molecular Weight336.43 g/mol
Exact Mass336.18
IUPAC Name(4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccccc3)CC[C@@H]2N1c1ccccc1
InChIInChI=1S/C21H24N2O2/c24-21-16-25-20-12-14-22(15-17-7-3-1-4-8-17)13-11-19(20)23(21)18-9-5-2-6-10-18/h1-10,19-20H,11-16H2/t19-,20-/m0/s1
InChIKeyXTGJCIMLDQFKRJ-PMACEKPBSA-N
XLogP3.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aS)-7-benzyl-4-phenyl-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

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134807960) is (4aS,9aS)-7-benzyl-4-phenyl-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-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is O=C1CO[C@H]2CCN(Cc3ccccc3)CC[C@@H]2N1c1ccccc1.
What is the InChIKey of (4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is XTGJCIMLDQFKRJ-PMACEKPBSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-21-16-25-20-12-14-22(15-17-7-3-1-4-8-17)13-11-19(20)23(21)18-9-5-2-6-10-18/h1-10,19-20H,11-16H2/t19-,20-/m0/s1.
What are the key properties of (4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 336.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-benzyl-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134807960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).