(3S,3'S,4'R,6'R)-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 58254169

IUPAC(3S,3'S,4'R,6'R)-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
SMILESCC(C)(C)C[C@H]1N2C(C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)C(c2cccc(Cl)c2)[C@@]12C(=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)/t29-,30?,31-,32?,33+,37+/m1/s1
InChIKeyJZSFCZOMNTYXMO-SAIBDBPLSA-N
MW643.59 g/mol
LogP8.63
Rot. Bonds4

About (3S,3'S,4'R,6'R)-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

(3S,3'S,4'R,6'R)-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 58254169) has the molecular formula C37H33Cl2FN2O3 and a molecular weight of 643.59 g/mol. Its IUPAC name is (3S,3'S,4'R,6'R)-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 Name(3S,3'S,4'R,6'R)-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 CID58254169
Molecular FormulaC37H33Cl2FN2O3
Molecular Weight643.59 g/mol
Exact Mass642.19
IUPAC Name(3S,3'S,4'R,6'R)-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
SMILESCC(C)(C)C[C@H]1N2C(C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)C(c2cccc(Cl)c2)[C@@]12C(=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)/t29-,30?,31-,32?,33+,37+/m1/s1
InChIKeyJZSFCZOMNTYXMO-SAIBDBPLSA-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 (3S,3'S,4'R,6'R)-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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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,6'R)-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 (3S,3'S,4'R,6'R)-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 58254169) is (3S,3'S,4'R,6'R)-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 (3S,3'S,4'R,6'R)-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 (3S,3'S,4'R,6'R)-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)C[C@H]1N2C(C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)C(c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.
What is the InChIKey of (3S,3'S,4'R,6'R)-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-SAIBDBPLSA-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)/t29-,30?,31-,32?,33+,37+/m1/s1.
What are the key properties of (3S,3'S,4'R,6'R)-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?
(3S,3'S,4'R,6'R)-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 (3S,3'S,4'R,6'R)-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 58254169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).