3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one

C28H27FN4O3 — CID 23154015

IUPAC3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one
SMILESCOc1ccc(Cn2c(=O)c3c(N)n(-c4cc(F)ccc4C)nc3c3ccc(OC(C)C)cc32)cc1
InChIInChI=1S/C28H27FN4O3/c1-16(2)36-21-11-12-22-24(14-21)32(15-18-6-9-20(35-4)10-7-18)28(34)25-26(22)31-33(27(25)30)23-13-19(29)8-5-17(23)3/h5-14,16H,15,30H2,1-4H3
InChIKeyHRWJHMVWNSWKBA-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.21
Rot. Bonds6

About 3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one

3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one (PubChem CID 23154015) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one.

Molecular Properties

Compound Name3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one
PubChem CID23154015
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one
SMILESCOc1ccc(Cn2c(=O)c3c(N)n(-c4cc(F)ccc4C)nc3c3ccc(OC(C)C)cc32)cc1
InChIInChI=1S/C28H27FN4O3/c1-16(2)36-21-11-12-22-24(14-21)32(15-18-6-9-20(35-4)10-7-18)28(34)25-26(22)31-33(27(25)30)23-13-19(29)8-5-17(23)3/h5-14,16H,15,30H2,1-4H3
InChIKeyHRWJHMVWNSWKBA-UHFFFAOYSA-N
XLogP5.21
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one?
The IUPAC name of 3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one (CID 23154015) is 3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one.
What is the SMILES notation for 3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one?
The canonical SMILES for 3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one is COc1ccc(Cn2c(=O)c3c(N)n(-c4cc(F)ccc4C)nc3c3ccc(OC(C)C)cc32)cc1.
What is the InChIKey of 3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one?
The InChIKey is HRWJHMVWNSWKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-16(2)36-21-11-12-22-24(14-21)32(15-18-6-9-20(35-4)10-7-18)28(34)25-26(22)31-33(27(25)30)23-13-19(29)8-5-17(23)3/h5-14,16H,15,30H2,1-4H3.
What are the key properties of 3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one?
3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one has a molecular weight of 486.55 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 23154015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).