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

C24H30N2O4 — CID 134808928

IUPAC(4aS,9aS)-4-benzyl-7-[(2,5-dimethoxyphenyl)methyl]-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(Cc4ccccc4)[C@H]3CC2)c1
InChIInChI=1S/C24H30N2O4/c1-28-20-8-9-22(29-2)19(14-20)16-25-12-10-21-23(11-13-25)30-17-24(27)26(21)15-18-6-4-3-5-7-18/h3-9,14,21,23H,10-13,15-17H2,1-2H3/t21-,23-/m0/s1
InChIKeyJKTAIVXVADDURF-GMAHTHKFSA-N
MW410.51 g/mol
LogP3.10
Rot. Bonds6

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

(4aS,9aS)-4-benzyl-7-[(2,5-dimethoxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134808928) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is (4aS,9aS)-4-benzyl-7-[(2,5-dimethoxyphenyl)methyl]-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-[(2,5-dimethoxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134808928
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name(4aS,9aS)-4-benzyl-7-[(2,5-dimethoxyphenyl)methyl]-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(Cc4ccccc4)[C@H]3CC2)c1
InChIInChI=1S/C24H30N2O4/c1-28-20-8-9-22(29-2)19(14-20)16-25-12-10-21-23(11-13-25)30-17-24(27)26(21)15-18-6-4-3-5-7-18/h3-9,14,21,23H,10-13,15-17H2,1-2H3/t21-,23-/m0/s1
InChIKeyJKTAIVXVADDURF-GMAHTHKFSA-N
XLogP3.10
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,9aS)-4-benzyl-7-[(2,5-dimethoxyphenyl)methyl]-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

(4aS,9aS)-4-benzyl-7-[[3-(trifluoromethoxy)phenyl]methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805514
(4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110160323
(4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110160287
2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 55346574
(4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402760
(4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134806513
1-(1-benzylpiperidin-4-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 4999960
tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 165147215
1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
CID 151179103
(5aS,8aS)-5-benzyl-7-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154816529
(5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42501552
4-benzyl-7-(4-methoxyphenyl)-1,4-oxazepane
CID 155814589

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4-benzyl-7-[(2,5-dimethoxyphenyl)methyl]-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-[(2,5-dimethoxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134808928) is (4aS,9aS)-4-benzyl-7-[(2,5-dimethoxyphenyl)methyl]-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-[(2,5-dimethoxyphenyl)methyl]-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-[(2,5-dimethoxyphenyl)methyl]-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(Cc4ccccc4)[C@H]3CC2)c1.
What is the InChIKey of (4aS,9aS)-4-benzyl-7-[(2,5-dimethoxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is JKTAIVXVADDURF-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-28-20-8-9-22(29-2)19(14-20)16-25-12-10-21-23(11-13-25)30-17-24(27)26(21)15-18-6-4-3-5-7-18/h3-9,14,21,23H,10-13,15-17H2,1-2H3/t21-,23-/m0/s1.
What are the key properties of (4aS,9aS)-4-benzyl-7-[(2,5-dimethoxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-4-benzyl-7-[(2,5-dimethoxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 410.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4-benzyl-7-[(2,5-dimethoxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134808928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).