tert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid

C23H22FN3O3 — CID 67301012

IUPACtert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid
SMILESCOc1ccc2nc3cc(-c4ccc(N(C(=O)O)C(C)(C)C)c(F)c4)ccn3c2c1
InChIInChI=1S/C23H22FN3O3/c1-23(2,3)27(22(28)29)19-8-5-14(11-17(19)24)15-9-10-26-20-13-16(30-4)6-7-18(20)25-21(26)12-15/h5-13H,1-4H3,(H,28,29)
InChIKeyGIKOQYNSRYIMLK-UHFFFAOYSA-N
MW407.45 g/mol
LogP5.59
Rot. Bonds3

About tert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid

tert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid (PubChem CID 67301012) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is tert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid
PubChem CID67301012
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Nametert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid
SMILESCOc1ccc2nc3cc(-c4ccc(N(C(=O)O)C(C)(C)C)c(F)c4)ccn3c2c1
InChIInChI=1S/C23H22FN3O3/c1-23(2,3)27(22(28)29)19-8-5-14(11-17(19)24)15-9-10-26-20-13-16(30-4)6-7-18(20)25-21(26)12-15/h5-13H,1-4H3,(H,28,29)
InChIKeyGIKOQYNSRYIMLK-UHFFFAOYSA-N
XLogP5.59
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic 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 tert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid?
The IUPAC name of tert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid (CID 67301012) is tert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid is COc1ccc2nc3cc(-c4ccc(N(C(=O)O)C(C)(C)C)c(F)c4)ccn3c2c1.
What is the InChIKey of tert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid?
The InChIKey is GIKOQYNSRYIMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-23(2,3)27(22(28)29)19-8-5-14(11-17(19)24)15-9-10-26-20-13-16(30-4)6-7-18(20)25-21(26)12-15/h5-13H,1-4H3,(H,28,29).
What are the key properties of tert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid?
tert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid has a molecular weight of 407.45 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-fluoro-4-(8-methoxypyrido[1,2-a]benzimidazol-3-yl)phenyl]carbamic acid is sourced from PubChem (CID 67301012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).