2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide

C28H28N4O3 — CID 42471506

IUPAC2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
SMILESCOc1ccccc1[C@H]1CN(CC(=O)N(C)Cc2ccc3nccnc3c2)Cc2ccccc2O1
InChIInChI=1S/C28H28N4O3/c1-31(16-20-11-12-23-24(15-20)30-14-13-29-23)28(33)19-32-17-21-7-3-5-9-25(21)35-27(18-32)22-8-4-6-10-26(22)34-2/h3-15,27H,16-19H2,1-2H3/t27-/m1/s1
InChIKeyPKAMOZDAGIVCMT-HHHXNRCGSA-N
MW468.56 g/mol
LogP4.23
Rot. Bonds6

About 2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide

2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide (PubChem CID 42471506) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
PubChem CID42471506
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
SMILESCOc1ccccc1[C@H]1CN(CC(=O)N(C)Cc2ccc3nccnc3c2)Cc2ccccc2O1
InChIInChI=1S/C28H28N4O3/c1-31(16-20-11-12-23-24(15-20)30-14-13-29-23)28(33)19-32-17-21-7-3-5-9-25(21)35-27(18-32)22-8-4-6-10-26(22)34-2/h3-15,27H,16-19H2,1-2H3/t27-/m1/s1
InChIKeyPKAMOZDAGIVCMT-HHHXNRCGSA-N
XLogP4.23
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide 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

2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2-propan-2-yloxyethyl)acetamide
CID 45248784
1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 45166979
N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 45168123
(2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42420208
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide
CID 45166155
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 26337460
(2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 29212232
N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 26345954
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 45174386
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide
CID 95121443
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
CID 45243048
(E)-3-(1H-imidazol-5-yl)-N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]prop-2-enamide
CID 42162646

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide?
The IUPAC name of 2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide (CID 42471506) is 2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide is COc1ccccc1[C@H]1CN(CC(=O)N(C)Cc2ccc3nccnc3c2)Cc2ccccc2O1.
What is the InChIKey of 2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide?
The InChIKey is PKAMOZDAGIVCMT-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-31(16-20-11-12-23-24(15-20)30-14-13-29-23)28(33)19-32-17-21-7-3-5-9-25(21)35-27(18-32)22-8-4-6-10-26(22)34-2/h3-15,27H,16-19H2,1-2H3/t27-/m1/s1.
What are the key properties of 2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide?
2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide has a molecular weight of 468.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide is sourced from PubChem (CID 42471506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).