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

C23H28N2O4 — CID 134807155

IUPAC(4aS,9aS)-7-[(2,5-dimethoxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCOc1ccc(OC)c(CN2CC[C@@H]3OCC(=O)N(c4ccccc4)[C@H]3CC2)c1
InChIInChI=1S/C23H28N2O4/c1-27-19-8-9-21(28-2)17(14-19)15-24-12-10-20-22(11-13-24)29-16-23(26)25(20)18-6-4-3-5-7-18/h3-9,14,20,22H,10-13,15-16H2,1-2H3/t20-,22-/m0/s1
InChIKeyUGWXSQBBCPYPDK-UNMCSNQZSA-N
MW396.49 g/mol
LogP3.10
Rot. Bonds5

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

(4aS,9aS)-7-[(2,5-dimethoxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134807155) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4aS,9aS)-7-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134807155
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(4aS,9aS)-7-[(2,5-dimethoxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCOc1ccc(OC)c(CN2CC[C@@H]3OCC(=O)N(c4ccccc4)[C@H]3CC2)c1
InChIInChI=1S/C23H28N2O4/c1-27-19-8-9-21(28-2)17(14-19)15-24-12-10-20-22(11-13-24)29-16-23(26)25(20)18-6-4-3-5-7-18/h3-9,14,20,22H,10-13,15-16H2,1-2H3/t20-,22-/m0/s1
InChIKeyUGWXSQBBCPYPDK-UNMCSNQZSA-N
XLogP3.10
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,9aS)-7-[(2,5-dimethoxyphenyl)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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Related Compounds

Daa-1106 C-11
CID 5458184
N-(2,5-dimethoxybenzyl)-N-(5-fluoro-2-phenoxyphenyl)acetamide
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Pbr-06
CID 25208880
Pbr-06 F-18
CID 11696868
Fedaa-1106
CID 9845414
N-(2-Fluoromethoxy-5-methoxy-benzyl)-N-(5-fluoro-2-phenoxy-phenyl)-acetamide
CID 11165856
2',5'-Dimethoxyfentanyl
CID 165361586
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(o-tolyloxy)ethanone
CID 724133
Fedaa-1106 F-18
CID 6398888
N-[[5-(2-fluoroethoxy)-2-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide
CID 70684660
N-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-phenoxyphenyl)acetamide
CID 70684661
N-(2-cyclopentyloxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-fluoroacetamide
CID 70688885

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-7-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134807155) is (4aS,9aS)-7-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is COc1ccc(OC)c(CN2CC[C@@H]3OCC(=O)N(c4ccccc4)[C@H]3CC2)c1.
What is the InChIKey of (4aS,9aS)-7-[(2,5-dimethoxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is UGWXSQBBCPYPDK-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-27-19-8-9-21(28-2)17(14-19)15-24-12-10-20-22(11-13-24)29-16-23(26)25(20)18-6-4-3-5-7-18/h3-9,14,20,22H,10-13,15-16H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of (4aS,9aS)-7-[(2,5-dimethoxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-[(2,5-dimethoxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 396.49 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-[(2,5-dimethoxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134807155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).