3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide

C20H20FN3O2 — CID 139000133

IUPAC3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
SMILESO=C(CCc1nc2ccccc2[nH]1)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C20H20FN3O2/c21-14-6-3-5-13-15(9-4-12-26-20(13)14)24-19(25)11-10-18-22-16-7-1-2-8-17(16)23-18/h1-3,5-8,15H,4,9-12H2,(H,22,23)(H,24,25)
InChIKeyFZNJNYOMKLVXEL-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.66
Rot. Bonds4

About 3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide

3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide (PubChem CID 139000133) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
PubChem CID139000133
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
SMILESO=C(CCc1nc2ccccc2[nH]1)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C20H20FN3O2/c21-14-6-3-5-13-15(9-4-12-26-20(13)14)24-19(25)11-10-18-22-16-7-1-2-8-17(16)23-18/h1-3,5-8,15H,4,9-12H2,(H,22,23)(H,24,25)
InChIKeyFZNJNYOMKLVXEL-UHFFFAOYSA-N
XLogP3.66
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide with MolForge

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Related Compounds

2-[2-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]benzoic acid
CID 120552754
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
CID 86783678
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135570315
3-(1H-benzimidazol-2-yl)-N-(4-hydroxycyclohexyl)propanamide
CID 43393264
N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711278
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135739396
N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110478605
3-(1H-benzimidazol-2-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 30902394
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480640
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 110013234
4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674707
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide (CID 139000133) is 3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide is O=C(CCc1nc2ccccc2[nH]1)NC1CCCOc2c(F)cccc21.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide?
The InChIKey is FZNJNYOMKLVXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c21-14-6-3-5-13-15(9-4-12-26-20(13)14)24-19(25)11-10-18-22-16-7-1-2-8-17(16)23-18/h1-3,5-8,15H,4,9-12H2,(H,22,23)(H,24,25).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide?
3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide has a molecular weight of 353.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide is sourced from PubChem (CID 139000133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).