N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C24H11ClF7N3O4 — CID 174313016

IUPACN-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2c(c3c1[C@H](c1cc(F)ccc1Cl)NC3=O)NC(=O)C(F)(F)O2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H11ClF7N3O4/c25-13-2-1-10(26)6-12(13)18-16-14(33-20(36)8-3-9(23(28,29)30)5-11(27)4-8)7-15-19(17(16)21(37)34-18)35-22(38)24(31,32)39-15/h1-7,18H,(H,33,36)(H,34,37)(H,35,38)/t18-/m0/s1
InChIKeyYSWKQXUMUTXXDR-SFHVURJKSA-N
MW573.81 g/mol
LogP5.65
Rot. Bonds3

About N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 174313016) has the molecular formula C24H11ClF7N3O4 and a molecular weight of 573.81 g/mol. Its IUPAC name is N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID174313016
Molecular FormulaC24H11ClF7N3O4
Molecular Weight573.81 g/mol
Exact Mass573.03
IUPAC NameN-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2c(c3c1[C@H](c1cc(F)ccc1Cl)NC3=O)NC(=O)C(F)(F)O2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H11ClF7N3O4/c25-13-2-1-10(26)6-12(13)18-16-14(33-20(36)8-3-9(23(28,29)30)5-11(27)4-8)7-15-19(17(16)21(37)34-18)35-22(38)24(31,32)39-15/h1-7,18H,(H,33,36)(H,34,37)(H,35,38)/t18-/m0/s1
InChIKeyYSWKQXUMUTXXDR-SFHVURJKSA-N
XLogP5.65
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.81
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[7-(2-chloro-5-fluorophenyl)-3,3-dideuterio-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994754
N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750941
N-[6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750860
N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 174313731
N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750966
N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750022
N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3,7-trideuterio-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994656
N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994790
N-[(6S)-6-(2-chloro-5-fluorophenyl)-1,3-diethyl-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177200941
N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750895
N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750035
N-[3-(2-chloro-5-fluorophenyl)-6-[(3-methyloxetan-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619053

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 174313016) is N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc2c(c3c1[C@H](c1cc(F)ccc1Cl)NC3=O)NC(=O)C(F)(F)O2)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is YSWKQXUMUTXXDR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H11ClF7N3O4/c25-13-2-1-10(26)6-12(13)18-16-14(33-20(36)8-3-9(23(28,29)30)5-11(27)4-8)7-15-19(17(16)21(37)34-18)35-22(38)24(31,32)39-15/h1-7,18H,(H,33,36)(H,34,37)(H,35,38)/t18-/m0/s1.
What are the key properties of N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 573.81 g/mol, XLogP of 5.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 174313016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).