2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

C24H24FN3O4S — CID 31277464

IUPAC2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESO=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2nc3ccccc3c(=O)n2CCCO)C1=O
InChIInChI=1S/C24H24FN3O4S/c25-17-11-9-16(10-12-17)21(30)27-13-4-3-8-20(23(27)32)33-24-26-19-7-2-1-6-18(19)22(31)28(24)14-5-15-29/h1-2,6-7,9-12,20,29H,3-5,8,13-15H2/t20-/m1/s1
InChIKeyOYDNPCPHOHJIBG-HXUWFJFHSA-N
MW469.54 g/mol
LogP3.23
Rot. Bonds6

About 2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 31277464) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID31277464
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Name2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESO=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2nc3ccccc3c(=O)n2CCCO)C1=O
InChIInChI=1S/C24H24FN3O4S/c25-17-11-9-16(10-12-17)21(30)27-13-4-3-8-20(23(27)32)33-24-26-19-7-2-1-6-18(19)22(31)28(24)14-5-15-29/h1-2,6-7,9-12,20,29H,3-5,8,13-15H2/t20-/m1/s1
InChIKeyOYDNPCPHOHJIBG-HXUWFJFHSA-N
XLogP3.23
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 4787945
(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
3-(3-hydroxypropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974053
3-(3-hydroxypropyl)-2-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylquinazolin-4-one
CID 25498865
3-(3-hydroxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 18083124
N-cycloheptyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4822867
3-(3-hydroxypropyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one
CID 24523632
2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one
CID 43055116
N-(cyclohexylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 18083188
3-(3-morpholin-4-ylpropyl)-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 7868937
(3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 92509533
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (CID 31277464) is 2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2nc3ccccc3c(=O)n2CCCO)C1=O.
What is the InChIKey of 2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is OYDNPCPHOHJIBG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24FN3O4S/c25-17-11-9-16(10-12-17)21(30)27-13-4-3-8-20(23(27)32)33-24-26-19-7-2-1-6-18(19)22(31)28(24)14-5-15-29/h1-2,6-7,9-12,20,29H,3-5,8,13-15H2/t20-/m1/s1.
What are the key properties of 2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 469.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 31277464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).