2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one

C25H24FN3O — CID 135423306

IUPAC2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(C3=CC(N4CC=C(c5ccc(F)cc5)CC4)CC3)nc12
InChIInChI=1S/C25H24FN3O/c1-16-3-2-4-22-23(16)27-24(28-25(22)30)19-7-10-21(15-19)29-13-11-18(12-14-29)17-5-8-20(26)9-6-17/h2-6,8-9,11,15,21H,7,10,12-14H2,1H3,(H,27,28,30)
InChIKeyAHSJHFVRKREMRT-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.71
Rot. Bonds3

About 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one

2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one (PubChem CID 135423306) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one
PubChem CID135423306
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(C3=CC(N4CC=C(c5ccc(F)cc5)CC4)CC3)nc12
InChIInChI=1S/C25H24FN3O/c1-16-3-2-4-22-23(16)27-24(28-25(22)30)19-7-10-21(15-19)29-13-11-18(12-14-29)17-5-8-20(26)9-6-17/h2-6,8-9,11,15,21H,7,10,12-14H2,1H3,(H,27,28,30)
InChIKeyAHSJHFVRKREMRT-UHFFFAOYSA-N
XLogP4.71
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one (CID 135423306) is 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(C3=CC(N4CC=C(c5ccc(F)cc5)CC4)CC3)nc12.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is AHSJHFVRKREMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-16-3-2-4-22-23(16)27-24(28-25(22)30)19-7-10-21(15-19)29-13-11-18(12-14-29)17-5-8-20(26)9-6-17/h2-6,8-9,11,15,21H,7,10,12-14H2,1H3,(H,27,28,30).
What are the key properties of 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one?
2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 401.49 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclopenten-1-yl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135423306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).