1-(4-fluorobenzoyl)-7-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine

C18H13FN4O2 — CID 16195403

IUPAC(3-amino-7-methoxypyrazolo[5,4-b]quinolin-1-yl)-(4-fluorophenyl)methanone
SMILESCOC1=CC2=NC3=C(C=C2C=C1)C(=NN3C(=O)C4=CC=C(C=C4)F)N
InChIInChI=1S/C18H13FN4O2/c1-25-13-7-4-11-8-14-16(20)22-23(17(14)21-15(11)9-13)18(24)10-2-5-12(19)6-3-10/h2-9H,1H3,(H2,20,22)
InChIKeyZQTBEKXRSLAOOC-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.40
Rot. Bonds2

About 1-(4-fluorobenzoyl)-7-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine

1-(4-fluorobenzoyl)-7-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine (PubChem CID 16195403) has the molecular formula C18H13FN4O2 and a molecular weight of 336.30 g/mol. Its IUPAC name is (3-amino-7-methoxypyrazolo[5,4-b]quinolin-1-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name1-(4-fluorobenzoyl)-7-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine
PubChem CID16195403
Molecular FormulaC18H13FN4O2
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC Name(3-amino-7-methoxypyrazolo[5,4-b]quinolin-1-yl)-(4-fluorophenyl)methanone
SMILESCOC1=CC2=NC3=C(C=C2C=C1)C(=NN3C(=O)C4=CC=C(C=C4)F)N
InChIInChI=1S/C18H13FN4O2/c1-25-13-7-4-11-8-14-16(20)22-23(17(14)21-15(11)9-13)18(24)10-2-5-12(19)6-3-10/h2-9H,1H3,(H2,20,22)
InChIKeyZQTBEKXRSLAOOC-UHFFFAOYSA-N
XLogP3.40
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity499

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobenzoyl)-7-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine?
The IUPAC name of 1-(4-fluorobenzoyl)-7-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine (CID 16195403) is (3-amino-7-methoxypyrazolo[5,4-b]quinolin-1-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for 1-(4-fluorobenzoyl)-7-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine?
The canonical SMILES for 1-(4-fluorobenzoyl)-7-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine is COC1=CC2=NC3=C(C=C2C=C1)C(=NN3C(=O)C4=CC=C(C=C4)F)N.
What is the InChIKey of 1-(4-fluorobenzoyl)-7-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine?
The InChIKey is ZQTBEKXRSLAOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2/c1-25-13-7-4-11-8-14-16(20)22-23(17(14)21-15(11)9-13)18(24)10-2-5-12(19)6-3-10/h2-9H,1H3,(H2,20,22).
What are the key properties of 1-(4-fluorobenzoyl)-7-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine?
1-(4-fluorobenzoyl)-7-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine has a molecular weight of 336.30 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobenzoyl)-7-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine is sourced from PubChem (CID 16195403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).