(4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one

C20H17ClF3NO3 — CID 71028251

IUPAC(4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
SMILESCOc1ccc(CN2C(=O)O[C@](C3CC3)(C(F)(F)F)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C20H17ClF3NO3/c1-27-15-7-2-12(3-8-15)11-25-17-9-6-14(21)10-16(17)19(13-4-5-13,20(22,23)24)28-18(25)26/h2-3,6-10,13H,4-5,11H2,1H3/t19-/m0/s1
InChIKeyWBLHMSVWDLCPMU-IBGZPJMESA-N
MW411.81 g/mol
LogP5.67
Rot. Bonds4

About (4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one

(4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one (PubChem CID 71028251) has the molecular formula C20H17ClF3NO3 and a molecular weight of 411.81 g/mol. Its IUPAC name is (4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
PubChem CID71028251
Molecular FormulaC20H17ClF3NO3
Molecular Weight411.81 g/mol
Exact Mass411.08
IUPAC Name(4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
SMILESCOc1ccc(CN2C(=O)O[C@](C3CC3)(C(F)(F)F)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C20H17ClF3NO3/c1-27-15-7-2-12(3-8-15)11-25-17-9-6-14(21)10-16(17)19(13-4-5-13,20(22,23)24)28-18(25)26/h2-3,6-10,13H,4-5,11H2,1H3/t19-/m0/s1
InChIKeyWBLHMSVWDLCPMU-IBGZPJMESA-N
XLogP5.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.81
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
CID 10982954
(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
CID 10972132
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648
4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one
CID 54451058
3-(2-bromoethyl)-7-chloro-5-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-4,1-benzoxazepin-2-one
CID 18387376
(4R)-6-chloro-1-[(4-methoxyphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-4-phenyl-3H-quinazolin-2-one
CID 132570835
(11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione
CID 139188091
methyl (1R,10bS)-9-chloro-1-(furan-2-yl)-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
CID 71770645
(4R)-6-chloro-4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinazolin-2-one
CID 102583130
6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one
CID 10343451
methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
CID 139044061
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4270638

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
The IUPAC name of (4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one (CID 71028251) is (4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one.
What is the SMILES notation for (4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
The canonical SMILES for (4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one is COc1ccc(CN2C(=O)O[C@](C3CC3)(C(F)(F)F)c3cc(Cl)ccc32)cc1.
What is the InChIKey of (4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
The InChIKey is WBLHMSVWDLCPMU-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClF3NO3/c1-27-15-7-2-12(3-8-15)11-25-17-9-6-14(21)10-16(17)19(13-4-5-13,20(22,23)24)28-18(25)26/h2-3,6-10,13H,4-5,11H2,1H3/t19-/m0/s1.
What are the key properties of (4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
(4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one has a molecular weight of 411.81 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one is sourced from PubChem (CID 71028251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).