6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione

C26H22ClF2N3O5 — CID 166056226

IUPAC6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione
SMILESCCc1ccnc(C(C)C)c1N1C(=O)C([N+](=O)[O-])C(=O)c2cc(Cl)c(-c3c(F)cccc3OC)c(F)c21
InChIInChI=1S/C26H22ClF2N3O5/c1-5-13-9-10-30-21(12(2)3)22(13)31-23-14(25(33)24(26(31)34)32(35)36)11-15(27)18(20(23)29)19-16(28)7-6-8-17(19)37-4/h6-12,24H,5H2,1-4H3
InChIKeyLNYYLLKRBIWWGB-UHFFFAOYSA-N
MW529.93 g/mol
LogP5.88
Rot. Bonds6

About 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione

6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione (PubChem CID 166056226) has the molecular formula C26H22ClF2N3O5 and a molecular weight of 529.93 g/mol. Its IUPAC name is 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione
PubChem CID166056226
Molecular FormulaC26H22ClF2N3O5
Molecular Weight529.93 g/mol
Exact Mass529.12
IUPAC Name6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione
SMILESCCc1ccnc(C(C)C)c1N1C(=O)C([N+](=O)[O-])C(=O)c2cc(Cl)c(-c3c(F)cccc3OC)c(F)c21
InChIInChI=1S/C26H22ClF2N3O5/c1-5-13-9-10-30-21(12(2)3)22(13)31-23-14(25(33)24(26(31)34)32(35)36)11-15(27)18(20(23)29)19-16(28)7-6-8-17(19)37-4/h6-12,24H,5H2,1-4H3
InChIKeyLNYYLLKRBIWWGB-UHFFFAOYSA-N
XLogP5.88
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.93
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione?
The IUPAC name of 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione (CID 166056226) is 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione.
What is the SMILES notation for 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione?
The canonical SMILES for 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione is CCc1ccnc(C(C)C)c1N1C(=O)C([N+](=O)[O-])C(=O)c2cc(Cl)c(-c3c(F)cccc3OC)c(F)c21.
What is the InChIKey of 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione?
The InChIKey is LNYYLLKRBIWWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N3O5/c1-5-13-9-10-30-21(12(2)3)22(13)31-23-14(25(33)24(26(31)34)32(35)36)11-15(27)18(20(23)29)19-16(28)7-6-8-17(19)37-4/h6-12,24H,5H2,1-4H3.
What are the key properties of 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione?
6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione has a molecular weight of 529.93 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinoline-2,4-dione is sourced from PubChem (CID 166056226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).