2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one

C19H16BrFN4O2 — CID 165414621

IUPAC2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one
SMILESO=C1N=C(N2CCN(C(=O)c3ccc(Br)c(F)c3)CC2)N=C2C=CC=CC12
InChIInChI=1S/C19H16BrFN4O2/c20-14-6-5-12(11-15(14)21)18(27)24-7-9-25(10-8-24)19-22-16-4-2-1-3-13(16)17(26)23-19/h1-6,11,13H,7-10H2
InChIKeyZCURFTAVZUCPIL-UHFFFAOYSA-N
MW431.27 g/mol
LogP2.43
Rot. Bonds1

About 2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one

2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one (PubChem CID 165414621) has the molecular formula C19H16BrFN4O2 and a molecular weight of 431.27 g/mol. Its IUPAC name is 2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one
PubChem CID165414621
Molecular FormulaC19H16BrFN4O2
Molecular Weight431.27 g/mol
Exact Mass430.04
IUPAC Name2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one
SMILESO=C1N=C(N2CCN(C(=O)c3ccc(Br)c(F)c3)CC2)N=C2C=CC=CC12
InChIInChI=1S/C19H16BrFN4O2/c20-14-6-5-12(11-15(14)21)18(27)24-7-9-25(10-8-24)19-22-16-4-2-1-3-13(16)17(26)23-19/h1-6,11,13H,7-10H2
InChIKeyZCURFTAVZUCPIL-UHFFFAOYSA-N
XLogP2.43
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one (CID 165414621) is 2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one is O=C1N=C(N2CCN(C(=O)c3ccc(Br)c(F)c3)CC2)N=C2C=CC=CC12.
What is the InChIKey of 2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one?
The InChIKey is ZCURFTAVZUCPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN4O2/c20-14-6-5-12(11-15(14)21)18(27)24-7-9-25(10-8-24)19-22-16-4-2-1-3-13(16)17(26)23-19/h1-6,11,13H,7-10H2.
What are the key properties of 2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one?
2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one has a molecular weight of 431.27 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-3-fluorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one is sourced from PubChem (CID 165414621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).