(2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C21H23N3O2 — CID 42420208

IUPAC(2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccccc1[C@H]1CN(Cc2cnn(C)c2)Cc2ccccc2O1
InChIInChI=1S/C21H23N3O2/c1-23-12-16(11-22-23)13-24-14-17-7-3-5-9-19(17)26-21(15-24)18-8-4-6-10-20(18)25-2/h3-12,21H,13-15H2,1-2H3/t21-/m1/s1
InChIKeySNJSAQBTDULAFM-OAQYLSRUSA-N
MW349.43 g/mol
LogP3.56
Rot. Bonds4

About (2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

(2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42420208) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name(2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42420208
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccccc1[C@H]1CN(Cc2cnn(C)c2)Cc2ccccc2O1
InChIInChI=1S/C21H23N3O2/c1-23-12-16(11-22-23)13-24-14-17-7-3-5-9-19(17)26-21(15-24)18-8-4-6-10-20(18)25-2/h3-12,21H,13-15H2,1-2H3/t21-/m1/s1
InChIKeySNJSAQBTDULAFM-OAQYLSRUSA-N
XLogP3.56
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine 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-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463507
(2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 29212232
2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2-propan-2-yloxyethyl)acetamide
CID 45248784
(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
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
[4-methoxy-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
CID 82545386
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
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide
CID 45188745
N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 45168123
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45176315
N-[4-[[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
CID 45220194
(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420340

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of (2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 42420208) is (2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for (2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for (2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccccc1[C@H]1CN(Cc2cnn(C)c2)Cc2ccccc2O1.
What is the InChIKey of (2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is SNJSAQBTDULAFM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-23-12-16(11-22-23)13-24-14-17-7-3-5-9-19(17)26-21(15-24)18-8-4-6-10-20(18)25-2/h3-12,21H,13-15H2,1-2H3/t21-/m1/s1.
What are the key properties of (2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
(2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 349.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42420208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).