(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

C38H37Cl2FN2O3 — CID 90181455

IUPAC(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
SMILESC=C(/C=C\C=C(\Cl)CF)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@H](CC(C)(C)C)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C38H37Cl2FN2O3/c1-23(12-11-17-27(40)22-41)31-33-35(44)46-34(25-15-9-6-10-16-25)32(24-13-7-5-8-14-24)43(33)30(21-37(2,3)4)38(31)28-19-18-26(39)20-29(28)42-36(38)45/h5-20,30-34H,1,21-22H2,2-4H3,(H,42,45)/b12-11-,27-17+/t30-,31+,32-,33-,34+,38+/m1/s1
InChIKeyCTULQGQSNRISIW-DORGCKOLSA-N
MW659.63 g/mol
LogP8.88
Rot. Bonds7

About (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

(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 (PubChem CID 90181455) has the molecular formula C38H37Cl2FN2O3 and a molecular weight of 659.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90181455
Molecular FormulaC38H37Cl2FN2O3
Molecular Weight659.63 g/mol
Exact Mass658.22
IUPAC Name(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
SMILESC=C(/C=C\C=C(\Cl)CF)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@H](CC(C)(C)C)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C38H37Cl2FN2O3/c1-23(12-11-17-27(40)22-41)31-33-35(44)46-34(25-15-9-6-10-16-25)32(24-13-7-5-8-14-24)43(33)30(21-37(2,3)4)38(31)28-19-18-26(39)20-29(28)42-36(38)45/h5-20,30-34H,1,21-22H2,2-4H3,(H,42,45)/b12-11-,27-17+/t30-,31+,32-,33-,34+,38+/m1/s1
InChIKeyCTULQGQSNRISIW-DORGCKOLSA-N
XLogP8.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.63
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (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 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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/C=C\C=C(\Cl)CF)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@H](CC(C)(C)C)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (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?
The InChIKey is CTULQGQSNRISIW-DORGCKOLSA-N. The full InChI is InChI=1S/C38H37Cl2FN2O3/c1-23(12-11-17-27(40)22-41)31-33-35(44)46-34(25-15-9-6-10-16-25)32(24-13-7-5-8-14-24)43(33)30(21-37(2,3)4)38(31)28-19-18-26(39)20-29(28)42-36(38)45/h5-20,30-34H,1,21-22H2,2-4H3,(H,42,45)/b12-11-,27-17+/t30-,31+,32-,33-,34+,38+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 659.63 g/mol, XLogP of 8.88, 7 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,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 is sourced from PubChem (CID 90181455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).