(3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid

C33H23ClFIN2O5 — CID 46238413

IUPAC(3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(I)cc31)[C@H]2c1ccc(F)c(Cl)c1
InChIInChI=1S/C33H23ClFIN2O5/c34-22-15-19(11-13-23(22)35)29-33(21-16-20(36)12-14-24(21)37-32(33)42)25(30(39)40)27-31(41)43-28(18-9-5-2-6-10-18)26(38(27)29)17-7-3-1-4-8-17/h1-16,25-29H,(H,37,42)(H,39,40)/t25-,26-,27-,28+,29+,33-/m0/s1
InChIKeyFAEYFRKZLWSYKA-OYMLHXOGSA-N
MW708.91 g/mol
LogP6.44
Rot. Bonds4

About (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid

(3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid (PubChem CID 46238413) has the molecular formula C33H23ClFIN2O5 and a molecular weight of 708.91 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid.

Molecular Properties

Compound Name(3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
PubChem CID46238413
Molecular FormulaC33H23ClFIN2O5
Molecular Weight708.91 g/mol
Exact Mass708.03
IUPAC Name(3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(I)cc31)[C@H]2c1ccc(F)c(Cl)c1
InChIInChI=1S/C33H23ClFIN2O5/c34-22-15-19(11-13-23(22)35)29-33(21-16-20(36)12-14-24(21)37-32(33)42)25(30(39)40)27-31(41)43-28(18-9-5-2-6-10-18)26(38(27)29)17-7-3-1-4-8-17/h1-16,25-29H,(H,37,42)(H,39,40)/t25-,26-,27-,28+,29+,33-/m0/s1
InChIKeyFAEYFRKZLWSYKA-OYMLHXOGSA-N
XLogP6.44
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?
The IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid (CID 46238413) is (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid.
What is the SMILES notation for (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?
The canonical SMILES for (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid is O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(I)cc31)[C@H]2c1ccc(F)c(Cl)c1.
What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?
The InChIKey is FAEYFRKZLWSYKA-OYMLHXOGSA-N. The full InChI is InChI=1S/C33H23ClFIN2O5/c34-22-15-19(11-13-23(22)35)29-33(21-16-20(36)12-14-24(21)37-32(33)42)25(30(39)40)27-31(41)43-28(18-9-5-2-6-10-18)26(38(27)29)17-7-3-1-4-8-17/h1-16,25-29H,(H,37,42)(H,39,40)/t25-,26-,27-,28+,29+,33-/m0/s1.
What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?
(3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid has a molecular weight of 708.91 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(3-chloro-4-fluorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid is sourced from PubChem (CID 46238413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).