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

C26H23Cl2FN2O2 — CID 70639478

IUPAC(3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(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]1CC(=O)NCC(c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C26H23Cl2FN2O2/c1-14-5-7-18(29)11-19(14)21-12-24(32)30-13-22(15-3-2-4-16(27)9-15)26(21)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-/m1/s1
InChIKeyASCQGJLNCWVYDV-LHWWTDIESA-N
MW485.39 g/mol
LogP5.92
Rot. Bonds2

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

(3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione (PubChem CID 70639478) has the molecular formula C26H23Cl2FN2O2 and a molecular weight of 485.39 g/mol. Its IUPAC name is (3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione.

Molecular Properties

Compound Name(3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
PubChem CID70639478
Molecular FormulaC26H23Cl2FN2O2
Molecular Weight485.39 g/mol
Exact Mass484.11
IUPAC Name(3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(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]1CC(=O)NCC(c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C26H23Cl2FN2O2/c1-14-5-7-18(29)11-19(14)21-12-24(32)30-13-22(15-3-2-4-16(27)9-15)26(21)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-/m1/s1
InChIKeyASCQGJLNCWVYDV-LHWWTDIESA-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 (3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(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 (3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The IUPAC name of (3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione (CID 70639478) is (3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione.
What is the SMILES notation for (3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The canonical SMILES for (3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(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]1CC(=O)NCC(c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The InChIKey is ASCQGJLNCWVYDV-LHWWTDIESA-N. The full InChI is InChI=1S/C26H23Cl2FN2O2/c1-14-5-7-18(29)11-19(14)21-12-24(32)30-13-22(15-3-2-4-16(27)9-15)26(21)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-/m1/s1.
What are the key properties of (3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
(3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(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 (3R,4'R)-6-chloro-6'-(3-chlorophenyl)-4'-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-azepane]-2,2'-dione is sourced from PubChem (CID 70639478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).