2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one

C25H26FN3O3 — CID 136607608

IUPAC2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one
SMILESCc1cc(F)cc2c(=O)[nH]c(CCCC(=O)N3CCC(C(=O)c4ccccc4)CC3)nc12
InChIInChI=1S/C25H26FN3O3/c1-16-14-19(26)15-20-23(16)27-21(28-25(20)32)8-5-9-22(30)29-12-10-18(11-13-29)24(31)17-6-3-2-4-7-17/h2-4,6-7,14-15,18H,5,8-13H2,1H3,(H,27,28,32)
InChIKeySNVWYVGAWBPKCS-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.81
Rot. Bonds6

About 2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one

2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one (PubChem CID 136607608) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one
PubChem CID136607608
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one
SMILESCc1cc(F)cc2c(=O)[nH]c(CCCC(=O)N3CCC(C(=O)c4ccccc4)CC3)nc12
InChIInChI=1S/C25H26FN3O3/c1-16-14-19(26)15-20-23(16)27-21(28-25(20)32)8-5-9-22(30)29-12-10-18(11-13-29)24(31)17-6-3-2-4-7-17/h2-4,6-7,14-15,18H,5,8-13H2,1H3,(H,27,28,32)
InChIKeySNVWYVGAWBPKCS-UHFFFAOYSA-N
XLogP3.81
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one (CID 136607608) is 2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one is Cc1cc(F)cc2c(=O)[nH]c(CCCC(=O)N3CCC(C(=O)c4ccccc4)CC3)nc12.
What is the InChIKey of 2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one?
The InChIKey is SNVWYVGAWBPKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-16-14-19(26)15-20-23(16)27-21(28-25(20)32)8-5-9-22(30)29-12-10-18(11-13-29)24(31)17-6-3-2-4-7-17/h2-4,6-7,14-15,18H,5,8-13H2,1H3,(H,27,28,32).
What are the key properties of 2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one?
2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one has a molecular weight of 435.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 136607608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).