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

C24H28N2O3 — CID 134805873

IUPAC(4aS,9aS)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccc4c(c3)CCO4)CC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C24H28N2O3/c27-24-17-29-23-9-12-25(15-19-6-7-22-20(14-19)10-13-28-22)11-8-21(23)26(24)16-18-4-2-1-3-5-18/h1-7,14,21,23H,8-13,15-17H2/t21-,23-/m0/s1
InChIKeyMAMIAHIFUDFOSP-GMAHTHKFSA-N
MW392.50 g/mol
LogP3.01
Rot. Bonds4

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

(4aS,9aS)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134805873) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (4aS,9aS)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134805873
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(4aS,9aS)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccc4c(c3)CCO4)CC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C24H28N2O3/c27-24-17-29-23-9-12-25(15-19-6-7-22-20(14-19)10-13-28-22)11-8-21(23)26(24)16-18-4-2-1-3-5-18/h1-7,14,21,23H,8-13,15-17H2/t21-,23-/m0/s1
InChIKeyMAMIAHIFUDFOSP-GMAHTHKFSA-N
XLogP3.01
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,9aS)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134805873) is (4aS,9aS)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is O=C1CO[C@H]2CCN(Cc3ccc4c(c3)CCO4)CC[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (4aS,9aS)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is MAMIAHIFUDFOSP-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H28N2O3/c27-24-17-29-23-9-12-25(15-19-6-7-22-20(14-19)10-13-28-22)11-8-21(23)26(24)16-18-4-2-1-3-5-18/h1-7,14,21,23H,8-13,15-17H2/t21-,23-/m0/s1.
What are the key properties of (4aS,9aS)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 392.50 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4-benzyl-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134805873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).