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

C22H20F3N5O2 — CID 152677086

IUPAC2-(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
InChIInChI=1S/C22H20F3N5O2/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/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,31,32)
InChIKeyZMTCNEGZOBSBIO-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.89
Rot. Bonds2

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

2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid (PubChem CID 152677086) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
PubChem CID152677086
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name2-(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
InChIInChI=1S/C22H20F3N5O2/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/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,31,32)
InChIKeyZMTCNEGZOBSBIO-UHFFFAOYSA-N
XLogP3.89
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid (CID 152677086) is 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 2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The canonical SMILES for 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.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The InChIKey is ZMTCNEGZOBSBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/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/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,31,32).
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-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 443.43 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 152677086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).