3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one

C25H26FN3O2 — CID 55530016

IUPAC3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
SMILESO=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O2/c26-19-11-8-17(9-12-19)22-6-5-15-28(22)24(30)18-10-13-20-21(16-18)27-23-7-3-1-2-4-14-29(23)25(20)31/h8-13,16,22H,1-7,14-15H2
InChIKeyIKFNGUHRWGEJND-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.63
Rot. Bonds2

About 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one

3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one (PubChem CID 55530016) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
PubChem CID55530016
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
SMILESO=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O2/c26-19-11-8-17(9-12-19)22-6-5-15-28(22)24(30)18-10-13-20-21(16-18)27-23-7-3-1-2-4-14-29(23)25(20)31/h8-13,16,22H,1-7,14-15H2
InChIKeyIKFNGUHRWGEJND-UHFFFAOYSA-N
XLogP4.63
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one with MolForge

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Related Compounds

3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 26661028
N'-(4-fluorobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 58574387
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid
CID 120514015
[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 124847822
3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 60574820
cyclohexyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 35531647
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
6-[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 154838786
3-(morpholine-4-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 40508071
N-(2,5-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 19590900
N-cycloheptyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550936

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The IUPAC name of 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one (CID 55530016) is 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one is O=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCCC1c1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The InChIKey is IKFNGUHRWGEJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c26-19-11-8-17(9-12-19)22-6-5-15-28(22)24(30)18-10-13-20-21(16-18)27-23-7-3-1-2-4-14-29(23)25(20)31/h8-13,16,22H,1-7,14-15H2.
What are the key properties of 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one has a molecular weight of 419.50 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one is sourced from PubChem (CID 55530016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).