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

C37H33Cl2FN2O3 — CID 76746721

IUPAC6-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
SMILESCC(C)(C)CC1N2C(C(=O)OC(c3ccccc3)C2c2ccccc2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C37H33Cl2FN2O3/c1-36(2,3)20-28-37(25-18-17-23(38)19-27(25)41-35(37)44)29(24-15-10-16-26(39)30(24)40)32-34(43)45-33(22-13-8-5-9-14-22)31(42(28)32)21-11-6-4-7-12-21/h4-19,28-29,31-33H,20H2,1-3H3,(H,41,44)
InChIKeyRPMFQFBFADLWIT-UHFFFAOYSA-N
MW643.59 g/mol
LogP8.63
Rot. Bonds4

About 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

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 (PubChem CID 76746721) has the molecular formula C37H33Cl2FN2O3 and a molecular weight of 643.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID76746721
Molecular FormulaC37H33Cl2FN2O3
Molecular Weight643.59 g/mol
Exact Mass642.19
IUPAC Name6-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
SMILESCC(C)(C)CC1N2C(C(=O)OC(c3ccccc3)C2c2ccccc2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C37H33Cl2FN2O3/c1-36(2,3)20-28-37(25-18-17-23(38)19-27(25)41-35(37)44)29(24-15-10-16-26(39)30(24)40)32-34(43)45-33(22-13-8-5-9-14-22)31(42(28)32)21-11-6-4-7-12-21/h4-19,28-29,31-33H,20H2,1-3H3,(H,41,44)
InChIKeyRPMFQFBFADLWIT-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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 76746721) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CC1N2C(C(=O)OC(c3ccccc3)C2c2ccccc2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of 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?
The InChIKey is RPMFQFBFADLWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl2FN2O3/c1-36(2,3)20-28-37(25-18-17-23(38)19-27(25)41-35(37)44)29(24-15-10-16-26(39)30(24)40)32-34(43)45-33(22-13-8-5-9-14-22)31(42(28)32)21-11-6-4-7-12-21/h4-19,28-29,31-33H,20H2,1-3H3,(H,41,44).
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 76746721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).