3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone

C20H20FN3O — CID 99873270

IUPAC3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C20H20FN3O/c21-17-7-4-14(5-8-17)16-3-1-2-10-24(12-16)20(25)15-6-9-18-19(11-15)23-13-22-18/h4-9,11,13,16H,1-3,10,12H2,(H,22,23)/t16-/m0/s1
InChIKeyOLOHSSNGZMWWOT-INIZCTEOSA-N
MW337.40 g/mol
LogP4.11
Rot. Bonds2

About 3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone

3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone (PubChem CID 99873270) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
PubChem CID99873270
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C20H20FN3O/c21-17-7-4-14(5-8-17)16-3-1-2-10-24(12-16)20(25)15-6-9-18-19(11-15)23-13-22-18/h4-9,11,13,16H,1-3,10,12H2,(H,22,23)/t16-/m0/s1
InChIKeyOLOHSSNGZMWWOT-INIZCTEOSA-N
XLogP4.11
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-aminopiperidin-1-yl)-(3H-benzimidazol-5-yl)methanone
CID 61296468
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
CID 90608748
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(3H-benzimidazol-5-yl)methanone
CID 60960326
1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63007156
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934
[3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 121146311
[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 95339891
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
3H-benzimidazol-5-yl-[3-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 127246151
(3-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608444
4-[3-(4-fluorophenyl)azepane-1-carbonyl]-6-hydroxy-1H-pyridin-2-one
CID 121146340

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone (CID 99873270) is 3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCCC[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of 3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone?
The InChIKey is OLOHSSNGZMWWOT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20FN3O/c21-17-7-4-14(5-8-17)16-3-1-2-10-24(12-16)20(25)15-6-9-18-19(11-15)23-13-22-18/h4-9,11,13,16H,1-3,10,12H2,(H,22,23)/t16-/m0/s1.
What are the key properties of 3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone?
3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone has a molecular weight of 337.40 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone is sourced from PubChem (CID 99873270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).