(4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide

C20H27N3O4 — CID 156584086

IUPAC(4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
SMILESNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)CN3CCOc4ccccc4C3)[C@@H]2C1
InChIInChI=1S/C20H27N3O4/c21-20(25)14-5-6-18-16(11-14)23(8-10-27-18)19(24)13-22-7-9-26-17-4-2-1-3-15(17)12-22/h1-4,14,16,18H,5-13H2,(H2,21,25)/t14-,16+,18+/m0/s1
InChIKeyOKIZHCYJBLKTPA-YXJHDRRASA-N
MW373.45 g/mol
LogP0.76
Rot. Bonds3

About (4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide

(4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide (PubChem CID 156584086) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
PubChem CID156584086
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
SMILESNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)CN3CCOc4ccccc4C3)[C@@H]2C1
InChIInChI=1S/C20H27N3O4/c21-20(25)14-5-6-18-16(11-14)23(8-10-27-18)19(24)13-22-7-9-26-17-4-2-1-3-15(17)12-22/h1-4,14,16,18H,5-13H2,(H2,21,25)/t14-,16+,18+/m0/s1
InChIKeyOKIZHCYJBLKTPA-YXJHDRRASA-N
XLogP0.76
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide 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

(2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 126432863
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 146041115
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 118787227
1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 110245544
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70755482
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide
CID 63193142
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 94435857
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexan-1-ol
CID 63192865
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55829818
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine
CID 103070559
1-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine
CID 112735507

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide (CID 156584086) is (4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide is NC(=O)[C@H]1CC[C@H]2OCCN(C(=O)CN3CCOc4ccccc4C3)[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The InChIKey is OKIZHCYJBLKTPA-YXJHDRRASA-N. The full InChI is InChI=1S/C20H27N3O4/c21-20(25)14-5-6-18-16(11-14)23(8-10-27-18)19(24)13-22-7-9-26-17-4-2-1-3-15(17)12-22/h1-4,14,16,18H,5-13H2,(H2,21,25)/t14-,16+,18+/m0/s1.
What are the key properties of (4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
(4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 156584086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).