(4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

C22H17ClFN3O2 — CID 2027477

IUPAC(4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CCC=C2Nc3[nH]n(-c4ccccc4)c(=O)c3[C@@H](c3c(F)cccc3Cl)[C@H]12
InChIInChI=1S/C22H17ClFN3O2/c23-13-8-4-9-14(24)17(13)19-18-15(10-5-11-16(18)28)25-21-20(19)22(29)27(26-21)12-6-2-1-3-7-12/h1-4,6-10,18-19,25-26H,5,11H2/t18-,19-/m0/s1
InChIKeyKNRSJMGAIBDOHF-OALUTQOASA-N
MW409.85 g/mol
LogP4.38
Rot. Bonds2

About (4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

(4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 2027477) has the molecular formula C22H17ClFN3O2 and a molecular weight of 409.85 g/mol. Its IUPAC name is (4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID2027477
Molecular FormulaC22H17ClFN3O2
Molecular Weight409.85 g/mol
Exact Mass409.10
IUPAC Name(4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CCC=C2Nc3[nH]n(-c4ccccc4)c(=O)c3[C@@H](c3c(F)cccc3Cl)[C@H]12
InChIInChI=1S/C22H17ClFN3O2/c23-13-8-4-9-14(24)17(13)19-18-15(10-5-11-16(18)28)25-21-20(19)22(29)27(26-21)12-6-2-1-3-7-12/h1-4,6-10,18-19,25-26H,5,11H2/t18-,19-/m0/s1
InChIKeyKNRSJMGAIBDOHF-OALUTQOASA-N
XLogP4.38
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 2027477) is (4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is O=C1CCC=C2Nc3[nH]n(-c4ccccc4)c(=O)c3[C@@H](c3c(F)cccc3Cl)[C@H]12.
What is the InChIKey of (4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is KNRSJMGAIBDOHF-OALUTQOASA-N. The full InChI is InChI=1S/C22H17ClFN3O2/c23-13-8-4-9-14(24)17(13)19-18-15(10-5-11-16(18)28)25-21-20(19)22(29)27(26-21)12-6-2-1-3-7-12/h1-4,6-10,18-19,25-26H,5,11H2/t18-,19-/m0/s1.
What are the key properties of (4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
(4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 409.85 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-4-(2-chloro-6-fluorophenyl)-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 2027477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).