8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one

C24H27FN4O3 — CID 155525085

IUPAC8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one
SMILESCN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(OC3CCOCC3)cc2)CC1
InChIInChI=1S/C24H27FN4O3/c1-27-11-13-28(14-12-27)24-26-22-20(3-2-4-21(22)25)23(30)29(24)17-5-7-18(8-6-17)32-19-9-15-31-16-10-19/h2-8,19H,9-16H2,1H3
InChIKeyINJCVXPPSSPECW-UHFFFAOYSA-N
MW438.50 g/mol
LogP2.83
Rot. Bonds4

About 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one

8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one (PubChem CID 155525085) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one
PubChem CID155525085
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one
SMILESCN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(OC3CCOCC3)cc2)CC1
InChIInChI=1S/C24H27FN4O3/c1-27-11-13-28(14-12-27)24-26-22-20(3-2-4-21(22)25)23(30)29(24)17-5-7-18(8-6-17)32-19-9-15-31-16-10-19/h2-8,19H,9-16H2,1H3
InChIKeyINJCVXPPSSPECW-UHFFFAOYSA-N
XLogP2.83
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one?
The IUPAC name of 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one (CID 155525085) is 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one?
The canonical SMILES for 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one is CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(OC3CCOCC3)cc2)CC1.
What is the InChIKey of 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one?
The InChIKey is INJCVXPPSSPECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-27-11-13-28(14-12-27)24-26-22-20(3-2-4-21(22)25)23(30)29(24)17-5-7-18(8-6-17)32-19-9-15-31-16-10-19/h2-8,19H,9-16H2,1H3.
What are the key properties of 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one?
8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one has a molecular weight of 438.50 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-(4-methylpiperazin-1-yl)-3-[4-(oxan-4-yloxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 155525085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).