(3S,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

C37H33Cl2FN2O3 — CID 118227571

IUPAC(3S,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
SMILESCC(C)(C)C[C@H]1N2[C@H](c3ccccc3)C(c3ccccc3)OC(=O)[C@H]2[C@H](c2cccc(Cl)c2F)[C@@]12C(=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)/t28-,29+,31-,32-,33?,37+/m1/s1
InChIKeyRPMFQFBFADLWIT-PKDUKLNOSA-N
MW643.59 g/mol
LogP8.63
Rot. Bonds4

About (3S,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

(3S,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 (PubChem CID 118227571) has the molecular formula C37H33Cl2FN2O3 and a molecular weight of 643.59 g/mol. Its IUPAC name is (3S,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.

Molecular Properties

Compound Name(3S,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
PubChem CID118227571
Molecular FormulaC37H33Cl2FN2O3
Molecular Weight643.59 g/mol
Exact Mass642.19
IUPAC Name(3S,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
SMILESCC(C)(C)C[C@H]1N2[C@H](c3ccccc3)C(c3ccccc3)OC(=O)[C@H]2[C@H](c2cccc(Cl)c2F)[C@@]12C(=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)/t28-,29+,31-,32-,33?,37+/m1/s1
InChIKeyRPMFQFBFADLWIT-PKDUKLNOSA-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,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 with MolForge

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Related Compounds

(3R,3'S,4'R,6'R,8'R,8'aS)-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 129392622
CID 71023229
CID 71023229
CID 170032032
CID 170032032
tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 56966570
(3S,3'S,4'R,6'R,8'R,8'aR)-6-chloro-8'-[(3Z,5E)-6-chloro-7-fluorohepta-1,3,5-trien-2-yl]-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 90181455
4-[(3R,5'R,7'R,7'aS)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-2-methoxybenzoic acid
CID 56948318
methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate
CID 66799355
6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-methyl-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 66632926
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87170397
(2'R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87410021
ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate
CID 71567994
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-oxocyclobutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937953

Frequently Asked Questions

What is the IUPAC name of (3S,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?
The IUPAC name of (3S,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 118227571) is (3S,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.
What is the SMILES notation for (3S,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?
The canonical SMILES for (3S,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 is CC(C)(C)C[C@H]1N2[C@H](c3ccccc3)C(c3ccccc3)OC(=O)[C@H]2[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (3S,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?
The InChIKey is RPMFQFBFADLWIT-PKDUKLNOSA-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)/t28-,29+,31-,32-,33?,37+/m1/s1.
What are the key properties of (3S,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?
(3S,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 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,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 is sourced from PubChem (CID 118227571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).