2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one

C25H20F2N4O2 — CID 138543156

IUPAC2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESO=C(c1cccc(-c2cc(F)cc(F)c2)c1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C25H20F2N4O2/c26-19-13-18(14-20(27)15-19)16-4-3-5-17(12-16)24(33)30-8-10-31(11-9-30)25-28-22-7-2-1-6-21(22)23(32)29-25/h1-7,12-15H,8-11H2,(H,28,29,32)
InChIKeyBVYWHVDMNSJJSA-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.83
Rot. Bonds3

About 2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one

2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one (PubChem CID 138543156) has the molecular formula C25H20F2N4O2 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
PubChem CID138543156
Molecular FormulaC25H20F2N4O2
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESO=C(c1cccc(-c2cc(F)cc(F)c2)c1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C25H20F2N4O2/c26-19-13-18(14-20(27)15-19)16-4-3-5-17(12-16)24(33)30-8-10-31(11-9-30)25-28-22-7-2-1-6-21(22)23(32)29-25/h1-7,12-15H,8-11H2,(H,28,29,32)
InChIKeyBVYWHVDMNSJJSA-UHFFFAOYSA-N
XLogP3.83
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[7-(4-fluorophenyl)quinoline-3-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 166688154
2-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138542994
2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543152
2-[4-(quinoline-7-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543038
2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543629
2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543136
2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543554
2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 142555409
2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543043
2-[4-[4-(2-cyclopropyl-4H-imidazol-5-yl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 159431795
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 44565640

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one (CID 138543156) is 2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one is O=C(c1cccc(-c2cc(F)cc(F)c2)c1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The InChIKey is BVYWHVDMNSJJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O2/c26-19-13-18(14-20(27)15-19)16-4-3-5-17(12-16)24(33)30-8-10-31(11-9-30)25-28-22-7-2-1-6-21(22)23(32)29-25/h1-7,12-15H,8-11H2,(H,28,29,32).
What are the key properties of 2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one has a molecular weight of 446.46 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 138543156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).