(2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

C21H27NO4 — CID 42499320

IUPAC(2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC[C@H]1CN(Cc2cc(OC)ccc2OC)Cc2cc(OC)ccc2O1
InChIInChI=1S/C21H27NO4/c1-5-17-14-22(12-15-10-18(23-2)6-8-20(15)25-4)13-16-11-19(24-3)7-9-21(16)26-17/h6-11,17H,5,12-14H2,1-4H3/t17-/m0/s1
InChIKeyJTLPMXQPUNQTTQ-KRWDZBQOSA-N
MW357.45 g/mol
LogP3.89
Rot. Bonds6

About (2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

(2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42499320) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name(2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42499320
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC[C@H]1CN(Cc2cc(OC)ccc2OC)Cc2cc(OC)ccc2O1
InChIInChI=1S/C21H27NO4/c1-5-17-14-22(12-15-10-18(23-2)6-8-20(15)25-4)13-16-11-19(24-3)7-9-21(16)26-17/h6-11,17H,5,12-14H2,1-4H3/t17-/m0/s1
InChIKeyJTLPMXQPUNQTTQ-KRWDZBQOSA-N
XLogP3.89
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-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

4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 45209081
2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45169578
2-ethyl-7-methoxy-4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45216080
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic acid
CID 118759707
4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 118756541
4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 25296262
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 26350665
methyl 1-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetyl]piperidine-4-carboxylate
CID 42538252
2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 42321045
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-methylsulfanylacetamide
CID 45175094
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-methylsulfanylacetamide
CID 42440260
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42358908

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of (2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (CID 42499320) is (2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for (2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for (2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is CC[C@H]1CN(Cc2cc(OC)ccc2OC)Cc2cc(OC)ccc2O1.
What is the InChIKey of (2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is JTLPMXQPUNQTTQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27NO4/c1-5-17-14-22(12-15-10-18(23-2)6-8-20(15)25-4)13-16-11-19(24-3)7-9-21(16)26-17/h6-11,17H,5,12-14H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
(2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 357.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42499320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).