4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one

C17H21ClF2N2O — CID 59346603

IUPAC4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one
SMILESCCCCC1(C2CC2)c2cc(Cl)ccc2NC(=O)N1CC(F)F
InChIInChI=1S/C17H21ClF2N2O/c1-2-3-8-17(11-4-5-11)13-9-12(18)6-7-14(13)21-16(23)22(17)10-15(19)20/h6-7,9,11,15H,2-5,8,10H2,1H3,(H,21,23)
InChIKeyBVKJSGDFIKMGQC-UHFFFAOYSA-N
MW342.82 g/mol
LogP5.25
Rot. Bonds6

About 4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one

4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one (PubChem CID 59346603) has the molecular formula C17H21ClF2N2O and a molecular weight of 342.82 g/mol. Its IUPAC name is 4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one
PubChem CID59346603
Molecular FormulaC17H21ClF2N2O
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one
SMILESCCCCC1(C2CC2)c2cc(Cl)ccc2NC(=O)N1CC(F)F
InChIInChI=1S/C17H21ClF2N2O/c1-2-3-8-17(11-4-5-11)13-9-12(18)6-7-14(13)21-16(23)22(17)10-15(19)20/h6-7,9,11,15H,2-5,8,10H2,1H3,(H,21,23)
InChIKeyBVKJSGDFIKMGQC-UHFFFAOYSA-N
XLogP5.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.82
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-chloro-4-cyclopropyl-4-ethyl-3-(2-fluoroethyl)-1H-quinazolin-2-one
CID 11856980
2'-butyl-5-chlorospiro[1H-indole-3,1'-cyclopropane]-2-one
CID 90935335
4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11854070
1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one
CID 15959205
4-(cyclopropylmethyl)-3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-1H-quinazolin-2-one
CID 59346595
6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11853810
7-chloro-5-(cyclopropylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 22013696
7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 22013712
6-chloro-4-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671902
4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one
CID 54451058
(3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one
CID 168998287
7-chloro-5-pentyl-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one
CID 18416102

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one (CID 59346603) is 4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one is CCCCC1(C2CC2)c2cc(Cl)ccc2NC(=O)N1CC(F)F.
What is the InChIKey of 4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one?
The InChIKey is BVKJSGDFIKMGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2N2O/c1-2-3-8-17(11-4-5-11)13-9-12(18)6-7-14(13)21-16(23)22(17)10-15(19)20/h6-7,9,11,15H,2-5,8,10H2,1H3,(H,21,23).
What are the key properties of 4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one?
4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one has a molecular weight of 342.82 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 59346603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).