2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one

C26H21FN6O2 — CID 138543629

IUPAC2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESO=C(c1ccc2c(c1)ncn2-c1ccc(F)cc1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C26H21FN6O2/c27-18-6-8-19(9-7-18)33-16-28-22-15-17(5-10-23(22)33)25(35)31-11-13-32(14-12-31)26-29-21-4-2-1-3-20(21)24(34)30-26/h1-10,15-16H,11-14H2,(H,29,30,34)
InChIKeyCHDXLPOUZTVMQI-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.36
Rot. Bonds3

About 2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one

2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one (PubChem CID 138543629) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
PubChem CID138543629
Molecular FormulaC26H21FN6O2
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC Name2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESO=C(c1ccc2c(c1)ncn2-c1ccc(F)cc1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C26H21FN6O2/c27-18-6-8-19(9-7-18)33-16-28-22-15-17(5-10-23(22)33)25(35)31-11-13-32(14-12-31)26-29-21-4-2-1-3-20(21)24(34)30-26/h1-10,15-16H,11-14H2,(H,29,30,34)
InChIKeyCHDXLPOUZTVMQI-UHFFFAOYSA-N
XLogP3.36
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(quinoline-7-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543038
2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543156
2-[4-[7-(4-fluorophenyl)quinoline-3-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 166688154
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(1-phenylbenzimidazol-5-yl)methanone
CID 121080190
2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543554
2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543152
2-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138542994
[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 17475824
2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543136
2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543043
2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138554206
2-[4-[4-(2-cyclopropyl-4H-imidazol-5-yl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 159431795

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one (CID 138543629) is 2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one is O=C(c1ccc2c(c1)ncn2-c1ccc(F)cc1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one?
The InChIKey is CHDXLPOUZTVMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c27-18-6-8-19(9-7-18)33-16-28-22-15-17(5-10-23(22)33)25(35)31-11-13-32(14-12-31)26-29-21-4-2-1-3-20(21)24(34)30-26/h1-10,15-16H,11-14H2,(H,29,30,34).
What are the key properties of 2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one?
2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one has a molecular weight of 468.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 138543629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).