2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one

C29H28FN5O3 — CID 43902914

IUPAC2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc(Nc2nc(N3CCN(c4ccccc4F)CC3)nc3c2C(=O)CC(c2ccco2)C3)cc1
InChIInChI=1S/C29H28FN5O3/c1-37-21-10-8-20(9-11-21)31-28-27-23(17-19(18-25(27)36)26-7-4-16-38-26)32-29(33-28)35-14-12-34(13-15-35)24-6-3-2-5-22(24)30/h2-11,16,19H,12-15,17-18H2,1H3,(H,31,32,33)
InChIKeyVRDRJGGBOTULOA-UHFFFAOYSA-N
MW513.57 g/mol
LogP5.20
Rot. Bonds6

About 2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one

2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 43902914) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID43902914
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Name2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc(Nc2nc(N3CCN(c4ccccc4F)CC3)nc3c2C(=O)CC(c2ccco2)C3)cc1
InChIInChI=1S/C29H28FN5O3/c1-37-21-10-8-20(9-11-21)31-28-27-23(17-19(18-25(27)36)26-7-4-16-38-26)32-29(33-28)35-14-12-34(13-15-35)24-6-3-2-5-22(24)30/h2-11,16,19H,12-15,17-18H2,1H3,(H,31,32,33)
InChIKeyVRDRJGGBOTULOA-UHFFFAOYSA-N
XLogP5.20
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one (CID 43902914) is 2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one is COc1ccc(Nc2nc(N3CCN(c4ccccc4F)CC3)nc3c2C(=O)CC(c2ccco2)C3)cc1.
What is the InChIKey of 2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is VRDRJGGBOTULOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-37-21-10-8-20(9-11-21)31-28-27-23(17-19(18-25(27)36)26-7-4-16-38-26)32-29(33-28)35-14-12-34(13-15-35)24-6-3-2-5-22(24)30/h2-11,16,19H,12-15,17-18H2,1H3,(H,31,32,33).
What are the key properties of 2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one?
2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 513.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 43902914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).