5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one

C18H18FN7O — CID 167745709

IUPAC5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(N(CCCc3nn[nH]n3)Cc3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C18H18FN7O/c19-13-5-3-12(4-6-13)11-26(9-1-2-17-22-24-25-23-17)14-7-8-15-16(10-14)21-18(27)20-15/h3-8,10H,1-2,9,11H2,(H2,20,21,27)(H,22,23,24,25)
InChIKeyIIOIJMZLBLWXLK-UHFFFAOYSA-N
MW367.39 g/mol
LogP2.15
Rot. Bonds7

About 5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one

5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 167745709) has the molecular formula C18H18FN7O and a molecular weight of 367.39 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID167745709
Molecular FormulaC18H18FN7O
Molecular Weight367.39 g/mol
Exact Mass367.16
IUPAC Name5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(N(CCCc3nn[nH]n3)Cc3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C18H18FN7O/c19-13-5-3-12(4-6-13)11-26(9-1-2-17-22-24-25-23-17)14-7-8-15-16(10-14)21-18(27)20-15/h3-8,10H,1-2,9,11H2,(H2,20,21,27)(H,22,23,24,25)
InChIKeyIIOIJMZLBLWXLK-UHFFFAOYSA-N
XLogP2.15
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-1,2,3,4-tetrazol-1-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647072
5-Amino-3-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
CID 21363436
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea
CID 90462695
1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea
CID 130331023
1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 130331068
1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea
CID 130331326
2-[5-(3-fluorophenyl)tetrazol-2-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 18171628
5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one
CID 166210818
N-(2-fluoro-4-phenylphenyl)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide
CID 167846449
3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1H-benzimidazol-2-one
CID 18780698
1-[4-(aminomethyl)phenyl]-3-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]imidazolidin-2-one
CID 22098590
1-[1,5-bis(2H-tetrazol-5-ylmethyl)-2H-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 140391496

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one (CID 167745709) is 5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(N(CCCc3nn[nH]n3)Cc3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is IIOIJMZLBLWXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O/c19-13-5-3-12(4-6-13)11-26(9-1-2-17-22-24-25-23-17)14-7-8-15-16(10-14)21-18(27)20-15/h3-8,10H,1-2,9,11H2,(H2,20,21,27)(H,22,23,24,25).
What are the key properties of 5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one?
5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 367.39 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl-[3-(2H-tetrazol-5-yl)propyl]amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 167745709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).