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

C22H27ClFN3O2 — CID 162370468

IUPAC8-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
SMILESO=C1NC(CCC(=O)N2CC=C(c3ccc(F)cc3)CC2)NC2C(Cl)CCCC12
InChIInChI=1S/C22H27ClFN3O2/c23-18-3-1-2-17-21(18)25-19(26-22(17)29)8-9-20(28)27-12-10-15(11-13-27)14-4-6-16(24)7-5-14/h4-7,10,17-19,21,25H,1-3,8-9,11-13H2,(H,26,29)
InChIKeyWMQRKLUTMLBVCB-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.04
Rot. Bonds4

About 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

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 (PubChem CID 162370468) has the molecular formula C22H27ClFN3O2 and a molecular weight of 419.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID162370468
Molecular FormulaC22H27ClFN3O2
Molecular Weight419.93 g/mol
Exact Mass419.18
IUPAC Name8-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
SMILESO=C1NC(CCC(=O)N2CC=C(c3ccc(F)cc3)CC2)NC2C(Cl)CCCC12
InChIInChI=1S/C22H27ClFN3O2/c23-18-3-1-2-17-21(18)25-19(26-22(17)29)8-9-20(28)27-12-10-15(11-13-27)14-4-6-16(24)7-5-14/h4-7,10,17-19,21,25H,1-3,8-9,11-13H2,(H,26,29)
InChIKeyWMQRKLUTMLBVCB-UHFFFAOYSA-N
XLogP3.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 162370468) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC(CCC(=O)N2CC=C(c3ccc(F)cc3)CC2)NC2C(Cl)CCCC12.
What is the InChIKey of 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?
The InChIKey is WMQRKLUTMLBVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O2/c23-18-3-1-2-17-21(18)25-19(26-22(17)29)8-9-20(28)27-12-10-15(11-13-27)14-4-6-16(24)7-5-14/h4-7,10,17-19,21,25H,1-3,8-9,11-13H2,(H,26,29).
What are the key properties of 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?
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 has a molecular weight of 419.93 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162370468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).