6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one

C22H18ClF3N2O2 — CID 10982954

IUPAC6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
SMILESCOc1ccc(CN2C(=O)NC(C#CC3CC3)(C(F)(F)F)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H18ClF3N2O2/c1-30-17-7-4-15(5-8-17)13-28-19-9-6-16(23)12-18(19)21(22(24,25)26,27-20(28)29)11-10-14-2-3-14/h4-9,12,14H,2-3,13H2,1H3,(H,27,29)
InChIKeyNGVBCXMCKVUQSZ-UHFFFAOYSA-N
MW434.85 g/mol
LogP5.25
Rot. Bonds3

About 6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one

6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one (PubChem CID 10982954) has the molecular formula C22H18ClF3N2O2 and a molecular weight of 434.85 g/mol. Its IUPAC name is 6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
PubChem CID10982954
Molecular FormulaC22H18ClF3N2O2
Molecular Weight434.85 g/mol
Exact Mass434.10
IUPAC Name6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
SMILESCOc1ccc(CN2C(=O)NC(C#CC3CC3)(C(F)(F)F)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H18ClF3N2O2/c1-30-17-7-4-15(5-8-17)13-28-19-9-6-16(23)12-18(19)21(22(24,25)26,27-20(28)29)11-10-14-2-3-14/h4-9,12,14H,2-3,13H2,1H3,(H,27,29)
InChIKeyNGVBCXMCKVUQSZ-UHFFFAOYSA-N
XLogP5.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one with MolForge

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Related Compounds

(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
CID 10972132
(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one
CID 58652347
3-(2-bromoethyl)-7-chloro-5-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-4,1-benzoxazepin-2-one
CID 18387376
(4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
CID 71028251
4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one
CID 54451058
(4R)-6-chloro-1-[(4-methoxyphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-4-phenyl-3H-quinazolin-2-one
CID 132570835
6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one
CID 10343451
6-chloro-4-(2-cyclopropylethynyl)-7-ethenyl-1-[(4-methoxyphenyl)methyl]-3-methyl-4-(trifluoromethyl)quinazolin-2-one
CID 163399205
(4R)-6-chloro-4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinazolin-2-one
CID 102583130
(11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione
CID 139188091
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648
(2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
CID 20610832

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one?
The IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one (CID 10982954) is 6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one.
What is the SMILES notation for 6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one?
The canonical SMILES for 6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one is COc1ccc(CN2C(=O)NC(C#CC3CC3)(C(F)(F)F)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one?
The InChIKey is NGVBCXMCKVUQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O2/c1-30-17-7-4-15(5-8-17)13-28-19-9-6-16(23)12-18(19)21(22(24,25)26,27-20(28)29)11-10-14-2-3-14/h4-9,12,14H,2-3,13H2,1H3,(H,27,29).
What are the key properties of 6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one?
6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one has a molecular weight of 434.85 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one is sourced from PubChem (CID 10982954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).