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

C22H26N2O2 — CID 134806854

IUPAC(4aS,9aS)-7-[(2-methylphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCc1ccccc1CN1CC[C@@H]2OCC(=O)N(c3ccccc3)[C@H]2CC1
InChIInChI=1S/C22H26N2O2/c1-17-7-5-6-8-18(17)15-23-13-11-20-21(12-14-23)26-16-22(25)24(20)19-9-3-2-4-10-19/h2-10,20-21H,11-16H2,1H3/t20-,21-/m0/s1
InChIKeyGMJQXQLSJBQVPC-SFTDATJTSA-N
MW350.46 g/mol
LogP3.39
Rot. Bonds3

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

(4aS,9aS)-7-[(2-methylphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134806854) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4aS,9aS)-7-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134806854
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(4aS,9aS)-7-[(2-methylphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCc1ccccc1CN1CC[C@@H]2OCC(=O)N(c3ccccc3)[C@H]2CC1
InChIInChI=1S/C22H26N2O2/c1-17-7-5-6-8-18(17)15-23-13-11-20-21(12-14-23)26-16-22(25)24(20)19-9-3-2-4-10-19/h2-10,20-21H,11-16H2,1H3/t20-,21-/m0/s1
InChIKeyGMJQXQLSJBQVPC-SFTDATJTSA-N
XLogP3.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aS)-7-[(2-methylphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-7-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134806854) is (4aS,9aS)-7-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is Cc1ccccc1CN1CC[C@@H]2OCC(=O)N(c3ccccc3)[C@H]2CC1.
What is the InChIKey of (4aS,9aS)-7-[(2-methylphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is GMJQXQLSJBQVPC-SFTDATJTSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-17-7-5-6-8-18(17)15-23-13-11-20-21(12-14-23)26-16-22(25)24(20)19-9-3-2-4-10-19/h2-10,20-21H,11-16H2,1H3/t20-,21-/m0/s1.
What are the key properties of (4aS,9aS)-7-[(2-methylphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-[(2-methylphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 350.46 g/mol, XLogP of 3.39, 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-methylphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134806854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).