2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C22H28FN3O2 — CID 162370469

IUPAC2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCC(=O)N2CC=C(c3ccc(F)cc3)CC2)NC2CCCCC12
InChIInChI=1S/C22H28FN3O2/c23-17-7-5-15(6-8-17)16-11-13-26(14-12-16)21(27)10-9-20-24-19-4-2-1-3-18(19)22(28)25-20/h5-8,11,18-20,24H,1-4,9-10,12-14H2,(H,25,28)
InChIKeyJLHFSIDVRRIAHQ-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.83
Rot. Bonds4

About 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 162370469) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID162370469
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCC(=O)N2CC=C(c3ccc(F)cc3)CC2)NC2CCCCC12
InChIInChI=1S/C22H28FN3O2/c23-17-7-5-15(6-8-17)16-11-13-26(14-12-16)21(27)10-9-20-24-19-4-2-1-3-18(19)22(28)25-20/h5-8,11,18-20,24H,1-4,9-10,12-14H2,(H,25,28)
InChIKeyJLHFSIDVRRIAHQ-UHFFFAOYSA-N
XLogP2.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Related Compounds

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8-chloro-2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
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2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
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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]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 162370469) is 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CCC(=O)N2CC=C(c3ccc(F)cc3)CC2)NC2CCCCC12.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is JLHFSIDVRRIAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c23-17-7-5-15(6-8-17)16-11-13-26(14-12-16)21(27)10-9-20-24-19-4-2-1-3-18(19)22(28)25-20/h5-8,11,18-20,24H,1-4,9-10,12-14H2,(H,25,28).
What are the key properties of 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 385.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 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]-3-oxopropyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 162370469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).