4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

C20H23N3O2 — CID 118756541

IUPAC4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCC1CN(Cc2nc3ccccc3[nH]2)Cc2cc(OC)ccc2O1
InChIInChI=1S/C20H23N3O2/c1-3-15-12-23(11-14-10-16(24-2)8-9-19(14)25-15)13-20-21-17-6-4-5-7-18(17)22-20/h4-10,15H,3,11-13H2,1-2H3,(H,21,22)
InChIKeyDXBAWFZNKCYVCV-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.74
Rot. Bonds4

About 4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 118756541) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID118756541
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCC1CN(Cc2nc3ccccc3[nH]2)Cc2cc(OC)ccc2O1
InChIInChI=1S/C20H23N3O2/c1-3-15-12-23(11-14-10-16(24-2)8-9-19(14)25-15)13-20-21-17-6-4-5-7-18(17)22-20/h4-10,15H,3,11-13H2,1-2H3,(H,21,22)
InChIKeyDXBAWFZNKCYVCV-UHFFFAOYSA-N
XLogP3.74
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45169578
(2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42499320
methyl 1-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetyl]piperidine-4-carboxylate
CID 42538252
2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone
CID 118756432
2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 42321045
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
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-methylsulfanylacetamide
CID 45175094
2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 45167065
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 42539000
[4-(1H-benzimidazol-2-ylmethyl)-6-methylmorpholin-2-yl]methanol
CID 102935708
3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide
CID 45224053
N-(2-adamantyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 126464576

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (CID 118756541) is 4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is CCC1CN(Cc2nc3ccccc3[nH]2)Cc2cc(OC)ccc2O1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is DXBAWFZNKCYVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-3-15-12-23(11-14-10-16(24-2)8-9-19(14)25-15)13-20-21-17-6-4-5-7-18(17)22-20/h4-10,15H,3,11-13H2,1-2H3,(H,21,22).
What are the key properties of 4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 337.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 118756541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).