9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid

C36H30F3N5O4 — CID 162039520

IUPAC9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
SMILESCN1CCCN(c2cc(C(F)(F)F)c3cc(C(=O)O)c4nc5ccccc5n4c3n2)CC1.O=C(O)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C22H20F3N5O2.C14H10O2/c1-28-7-4-8-29(10-9-28)18-12-15(22(23,24)25)13-11-14(21(31)32)20-26-16-5-2-3-6-17(16)30(20)19(13)27-18;15-14(16)11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,31,32);1-6,8H,7H2,(H,15,16)
InChIKeyYXBYHJNGNWJEPW-UHFFFAOYSA-N
MW653.66 g/mol
LogP6.85
Rot. Bonds3

About 9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid

9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid (PubChem CID 162039520) has the molecular formula C36H30F3N5O4 and a molecular weight of 653.66 g/mol. Its IUPAC name is 9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid.

Molecular Properties

Compound Name9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
PubChem CID162039520
Molecular FormulaC36H30F3N5O4
Molecular Weight653.66 g/mol
Exact Mass653.22
IUPAC Name9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
SMILESCN1CCCN(c2cc(C(F)(F)F)c3cc(C(=O)O)c4nc5ccccc5n4c3n2)CC1.O=C(O)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C22H20F3N5O2.C14H10O2/c1-28-7-4-8-29(10-9-28)18-12-15(22(23,24)25)13-11-14(21(31)32)20-26-16-5-2-3-6-17(16)30(20)19(13)27-18;15-14(16)11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,31,32);1-6,8H,7H2,(H,15,16)
InChIKeyYXBYHJNGNWJEPW-UHFFFAOYSA-N
XLogP6.85
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.66
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid 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 9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The IUPAC name of 9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid (CID 162039520) is 9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid.
What is the SMILES notation for 9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The canonical SMILES for 9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid is CN1CCCN(c2cc(C(F)(F)F)c3cc(C(=O)O)c4nc5ccccc5n4c3n2)CC1.O=C(O)c1ccc2c(c1)-c1ccccc1C2.
What is the InChIKey of 9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The InChIKey is YXBYHJNGNWJEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2.C14H10O2/c1-28-7-4-8-29(10-9-28)18-12-15(22(23,24)25)13-11-14(21(31)32)20-26-16-5-2-3-6-17(16)30(20)19(13)27-18;15-14(16)11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,31,32);1-6,8H,7H2,(H,15,16).
What are the key properties of 9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid has a molecular weight of 653.66 g/mol, XLogP of 6.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid is sourced from PubChem (CID 162039520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).