4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C29H28FN7O5 — CID 59254418

IUPAC4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NCc1ccc2c(c1)-n1ccnc1CO2)c1cc(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)n2ncc(F)c2n1
InChIInChI=1S/C29H28FN7O5/c30-18-14-34-37-21(26(39)33-16-28-3-6-29(7-4-28,8-5-28)27(40)41)12-19(35-24(18)37)25(38)32-13-17-1-2-22-20(11-17)36-10-9-31-23(36)15-42-22/h1-2,9-12,14H,3-8,13,15-16H2,(H,32,38)(H,33,39)(H,40,41)
InChIKeyATQDQGFPHZSZFO-UHFFFAOYSA-N
MW573.59 g/mol
LogP3.03
Rot. Bonds7

About 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 59254418) has the molecular formula C29H28FN7O5 and a molecular weight of 573.59 g/mol. Its IUPAC name is 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID59254418
Molecular FormulaC29H28FN7O5
Molecular Weight573.59 g/mol
Exact Mass573.21
IUPAC Name4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NCc1ccc2c(c1)-n1ccnc1CO2)c1cc(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)n2ncc(F)c2n1
InChIInChI=1S/C29H28FN7O5/c30-18-14-34-37-21(26(39)33-16-28-3-6-29(7-4-28,8-5-28)27(40)41)12-19(35-24(18)37)25(38)32-13-17-1-2-22-20(11-17)36-10-9-31-23(36)15-42-22/h1-2,9-12,14H,3-8,13,15-16H2,(H,32,38)(H,33,39)(H,40,41)
InChIKeyATQDQGFPHZSZFO-UHFFFAOYSA-N
XLogP3.03
TPSA152.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.59
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 59254418) is 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(NCc1ccc2c(c1)-n1ccnc1CO2)c1cc(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)n2ncc(F)c2n1.
What is the InChIKey of 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is ATQDQGFPHZSZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O5/c30-18-14-34-37-21(26(39)33-16-28-3-6-29(7-4-28,8-5-28)27(40)41)12-19(35-24(18)37)25(38)32-13-17-1-2-22-20(11-17)36-10-9-31-23(36)15-42-22/h1-2,9-12,14H,3-8,13,15-16H2,(H,32,38)(H,33,39)(H,40,41).
What are the key properties of 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 573.59 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 59254418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).