6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

C37H33Cl2FN2O3 — CID 76746784

IUPAC6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILESCC(C)(C)CC1N2C(C(=O)OC(c3ccccc3)C2c2ccccc2)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C37H33Cl2FN2O3/c1-36(2,3)20-29-37(25-18-27(40)26(39)19-28(25)41-35(37)44)30(23-15-10-16-24(38)17-23)32-34(43)45-33(22-13-8-5-9-14-22)31(42(29)32)21-11-6-4-7-12-21/h4-19,29-33H,20H2,1-3H3,(H,41,44)
InChIKeyJZSFCZOMNTYXMO-UHFFFAOYSA-N
MW643.59 g/mol
LogP8.63
Rot. Bonds4

About 6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (PubChem CID 76746784) has the molecular formula C37H33Cl2FN2O3 and a molecular weight of 643.59 g/mol. Its IUPAC name is 6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

Molecular Properties

Compound Name6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
PubChem CID76746784
Molecular FormulaC37H33Cl2FN2O3
Molecular Weight643.59 g/mol
Exact Mass642.19
IUPAC Name6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILESCC(C)(C)CC1N2C(C(=O)OC(c3ccccc3)C2c2ccccc2)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C37H33Cl2FN2O3/c1-36(2,3)20-29-37(25-18-27(40)26(39)19-28(25)41-35(37)44)30(23-15-10-16-24(38)17-23)32-34(43)45-33(22-13-8-5-9-14-22)31(42(29)32)21-11-6-4-7-12-21/h4-19,29-33H,20H2,1-3H3,(H,41,44)
InChIKeyJZSFCZOMNTYXMO-UHFFFAOYSA-N
XLogP8.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.59
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione with MolForge

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Related Compounds

[4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-amino-3-phenylpropanoate
CID 52938866
US10576064, Example I-63
CID 118636453
US10576064, Example I-69
CID 118636456
US10576064, Example I-84
CID 118636463
(3S,3'S,4'R,6'R,8'S,8'aR)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 58254088
(3S,3'S,4'R,6'S,8'R,8'aR)-6'-(2-methylpropyl)-3',4',8'-triphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 172452605
(3S,3'S,4'R,6'S,8'S,8'aR)-8'-(2-chlorophenyl)-6'-(2-methylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 172465641
(3S,3'S,4'R,6'S,8'R,8'aR)-6'-(2-methylpropyl)-8'-(4-nitrophenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 172467139
rac-4-{[(2'S,3'R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluoro-phenyl)-2'-(2,2-dimethyl-propyl)-2-oxo-1,2-dihydro-spiro[indole-3,3'-pyrrolidine]-5'-carbonyl]-amino}-benzoic acid methyl ester
CID 53236633
ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate
CID 53357044
[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate
CID 58254094
[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate
CID 58254097

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The IUPAC name of 6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CID 76746784) is 6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.
What is the SMILES notation for 6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The canonical SMILES for 6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is CC(C)(C)CC1N2C(C(=O)OC(c3ccccc3)C2c2ccccc2)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12.
What is the InChIKey of 6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The InChIKey is JZSFCZOMNTYXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl2FN2O3/c1-36(2,3)20-29-37(25-18-27(40)26(39)19-28(25)41-35(37)44)30(23-15-10-16-24(38)17-23)32-34(43)45-33(22-13-8-5-9-14-22)31(42(29)32)21-11-6-4-7-12-21/h4-19,29-33H,20H2,1-3H3,(H,41,44).
What are the key properties of 6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione has a molecular weight of 643.59 g/mol, XLogP of 8.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is sourced from PubChem (CID 76746784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).