(3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione

C26H23Cl2FN2O2 — CID 70998461

IUPAC(3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCC1=CC=C(F)CC1[C@H]1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C26H23Cl2FN2O2/c1-14-5-7-18(29)11-19(14)22-13-30-24(32)12-21(15-3-2-4-16(27)9-15)26(22)20-8-6-17(28)10-23(20)31-25(26)33/h2-10,19,21-22H,11-13H2,1H3,(H,30,32)(H,31,33)/t19?,21-,22+,26-/m0/s1
InChIKeyXTKISUIIUHKTCI-DAAAGMPHSA-N
MW485.39 g/mol
LogP5.92
Rot. Bonds2

About (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione

(3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione (PubChem CID 70998461) has the molecular formula C26H23Cl2FN2O2 and a molecular weight of 485.39 g/mol. Its IUPAC name is (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione.

Molecular Properties

Compound Name(3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
PubChem CID70998461
Molecular FormulaC26H23Cl2FN2O2
Molecular Weight485.39 g/mol
Exact Mass484.11
IUPAC Name(3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCC1=CC=C(F)CC1[C@H]1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C26H23Cl2FN2O2/c1-14-5-7-18(29)11-19(14)22-13-30-24(32)12-21(15-3-2-4-16(27)9-15)26(22)20-8-6-17(28)10-23(20)31-25(26)33/h2-10,19,21-22H,11-13H2,1H3,(H,30,32)(H,31,33)/t19?,21-,22+,26-/m0/s1
InChIKeyXTKISUIIUHKTCI-DAAAGMPHSA-N
XLogP5.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The IUPAC name of (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione (CID 70998461) is (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione.
What is the SMILES notation for (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The canonical SMILES for (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione is CC1=CC=C(F)CC1[C@H]1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The InChIKey is XTKISUIIUHKTCI-DAAAGMPHSA-N. The full InChI is InChI=1S/C26H23Cl2FN2O2/c1-14-5-7-18(29)11-19(14)22-13-30-24(32)12-21(15-3-2-4-16(27)9-15)26(22)20-8-6-17(28)10-23(20)31-25(26)33/h2-10,19,21-22H,11-13H2,1H3,(H,30,32)(H,31,33)/t19?,21-,22+,26-/m0/s1.
What are the key properties of (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
(3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione has a molecular weight of 485.39 g/mol, XLogP of 5.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione is sourced from PubChem (CID 70998461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).