8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

C27H27FN4O3 — CID 24961251

IUPAC8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1cc(C(=O)c2ccnc(N3CCC(N4Cc5cccc(F)c5NC4=O)CC3)c2)cc(C)c1O
InChIInChI=1S/C27H27FN4O3/c1-16-12-20(13-17(2)25(16)33)26(34)18-6-9-29-23(14-18)31-10-7-21(8-11-31)32-15-19-4-3-5-22(28)24(19)30-27(32)35/h3-6,9,12-14,21,33H,7-8,10-11,15H2,1-2H3,(H,30,35)
InChIKeyAQRNWJMNNPWHQE-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.79
Rot. Bonds4

About 8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 24961251) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID24961251
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1cc(C(=O)c2ccnc(N3CCC(N4Cc5cccc(F)c5NC4=O)CC3)c2)cc(C)c1O
InChIInChI=1S/C27H27FN4O3/c1-16-12-20(13-17(2)25(16)33)26(34)18-6-9-29-23(14-18)31-10-7-21(8-11-31)32-15-19-4-3-5-22(28)24(19)30-27(32)35/h3-6,9,12-14,21,33H,7-8,10-11,15H2,1-2H3,(H,30,35)
InChIKeyAQRNWJMNNPWHQE-UHFFFAOYSA-N
XLogP4.79
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 24961251) is 8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is Cc1cc(C(=O)c2ccnc(N3CCC(N4Cc5cccc(F)c5NC4=O)CC3)c2)cc(C)c1O.
What is the InChIKey of 8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is AQRNWJMNNPWHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-16-12-20(13-17(2)25(16)33)26(34)18-6-9-29-23(14-18)31-10-7-21(8-11-31)32-15-19-4-3-5-22(28)24(19)30-27(32)35/h3-6,9,12-14,21,33H,7-8,10-11,15H2,1-2H3,(H,30,35).
What are the key properties of 8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 474.54 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[1-[4-(4-hydroxy-3,5-dimethylbenzoyl)-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 24961251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).