4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

C28H24FN5O2 — CID 53320577

IUPAC4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c12
InChIInChI=1S/C28H24FN5O2/c29-22-20(12-10-17-11-13-21(32-23(17)22)16-4-2-1-3-5-16)24-25-26(30)31-14-15-34(25)27(33-24)18-6-8-19(9-7-18)28(35)36/h1-5,10-15,18-19H,6-9H2,(H2,30,31)(H,35,36)
InChIKeyNEGAWQQFSSYDOP-UHFFFAOYSA-N
MW481.53 g/mol
LogP5.69
Rot. Bonds4

About 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 53320577) has the molecular formula C28H24FN5O2 and a molecular weight of 481.53 g/mol. Its IUPAC name is 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID53320577
Molecular FormulaC28H24FN5O2
Molecular Weight481.53 g/mol
Exact Mass481.19
IUPAC Name4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c12
InChIInChI=1S/C28H24FN5O2/c29-22-20(12-10-17-11-13-21(32-23(17)22)16-4-2-1-3-5-16)24-25-26(30)31-14-15-34(25)27(33-24)18-6-8-19(9-7-18)28(35)36/h1-5,10-15,18-19H,6-9H2,(H2,30,31)(H,35,36)
InChIKeyNEGAWQQFSSYDOP-UHFFFAOYSA-N
XLogP5.69
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (CID 53320577) is 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is Nc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c12.
What is the InChIKey of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NEGAWQQFSSYDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O2/c29-22-20(12-10-17-11-13-21(32-23(17)22)16-4-2-1-3-5-16)24-25-26(30)31-14-15-34(25)27(33-24)18-6-8-19(9-7-18)28(35)36/h1-5,10-15,18-19H,6-9H2,(H2,30,31)(H,35,36).
What are the key properties of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 481.53 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53320577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).