2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one

C27H26FN4O3P — CID 142555409

IUPAC2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESCC(F)(P)c1cccc(Oc2ccc(C(=O)N3CCN(c4nc5ccccc5c(=O)[nH]4)CC3)cc2)c1
InChIInChI=1S/C27H26FN4O3P/c1-27(28,36)19-5-4-6-21(17-19)35-20-11-9-18(10-12-20)25(34)31-13-15-32(16-14-31)26-29-23-8-3-2-7-22(23)24(33)30-26/h2-12,17H,13-16,36H2,1H3,(H,29,30,33)
InChIKeyXMFQQJCXMBNKJA-UHFFFAOYSA-N
MW504.50 g/mol
LogP4.70
Rot. Bonds5

About 2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one

2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one (PubChem CID 142555409) has the molecular formula C27H26FN4O3P and a molecular weight of 504.50 g/mol. Its IUPAC name is 2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
PubChem CID142555409
Molecular FormulaC27H26FN4O3P
Molecular Weight504.50 g/mol
Exact Mass504.17
IUPAC Name2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESCC(F)(P)c1cccc(Oc2ccc(C(=O)N3CCN(c4nc5ccccc5c(=O)[nH]4)CC3)cc2)c1
InChIInChI=1S/C27H26FN4O3P/c1-27(28,36)19-5-4-6-21(17-19)35-20-11-9-18(10-12-20)25(34)31-13-15-32(16-14-31)26-29-23-8-3-2-7-22(23)24(33)30-26/h2-12,17H,13-16,36H2,1H3,(H,29,30,33)
InChIKeyXMFQQJCXMBNKJA-UHFFFAOYSA-N
XLogP4.70
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543136
2-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138542994
2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543043
2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543554
2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543156
2-[4-(quinoline-7-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543038
2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138554206
2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543152
2-[4-[7-(4-fluorophenyl)quinoline-3-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 166688154
2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543629
2-[4-[4-(2-cyclopropyl-4H-imidazol-5-yl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 159431795
2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543072

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one (CID 142555409) is 2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one is CC(F)(P)c1cccc(Oc2ccc(C(=O)N3CCN(c4nc5ccccc5c(=O)[nH]4)CC3)cc2)c1.
What is the InChIKey of 2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The InChIKey is XMFQQJCXMBNKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN4O3P/c1-27(28,36)19-5-4-6-21(17-19)35-20-11-9-18(10-12-20)25(34)31-13-15-32(16-14-31)26-29-23-8-3-2-7-22(23)24(33)30-26/h2-12,17H,13-16,36H2,1H3,(H,29,30,33).
What are the key properties of 2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one has a molecular weight of 504.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 142555409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).