[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid

C18H17FN6O4 — CID 137287918

IUPAC[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid
SMILESCN1CCc2cc(Nc3cc4cc(O)c(F)c(NC(=O)O)c4cn3)nn2CC1=O
InChIInChI=1S/C18H17FN6O4/c1-24-3-2-10-6-14(23-25(10)8-15(24)27)21-13-5-9-4-12(26)16(19)17(22-18(28)29)11(9)7-20-13/h4-7,22,26H,2-3,8H2,1H3,(H,28,29)(H,20,21,23)
InChIKeyNLPDHQVAKXUZFD-UHFFFAOYSA-N
MW400.37 g/mol
LogP2.12
Rot. Bonds3

About [7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid

[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid (PubChem CID 137287918) has the molecular formula C18H17FN6O4 and a molecular weight of 400.37 g/mol. Its IUPAC name is [7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid.

Molecular Properties

Compound Name[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid
PubChem CID137287918
Molecular FormulaC18H17FN6O4
Molecular Weight400.37 g/mol
Exact Mass400.13
IUPAC Name[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid
SMILESCN1CCc2cc(Nc3cc4cc(O)c(F)c(NC(=O)O)c4cn3)nn2CC1=O
InChIInChI=1S/C18H17FN6O4/c1-24-3-2-10-6-14(23-25(10)8-15(24)27)21-13-5-9-4-12(26)16(19)17(22-18(28)29)11(9)7-20-13/h4-7,22,26H,2-3,8H2,1H3,(H,28,29)(H,20,21,23)
InChIKeyNLPDHQVAKXUZFD-UHFFFAOYSA-N
XLogP2.12
TPSA132.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid?
The IUPAC name of [7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid (CID 137287918) is [7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid.
What is the SMILES notation for [7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid?
The canonical SMILES for [7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid is CN1CCc2cc(Nc3cc4cc(O)c(F)c(NC(=O)O)c4cn3)nn2CC1=O.
What is the InChIKey of [7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid?
The InChIKey is NLPDHQVAKXUZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O4/c1-24-3-2-10-6-14(23-25(10)8-15(24)27)21-13-5-9-4-12(26)16(19)17(22-18(28)29)11(9)7-20-13/h4-7,22,26H,2-3,8H2,1H3,(H,28,29)(H,20,21,23).
What are the key properties of [7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid?
[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid has a molecular weight of 400.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid is sourced from PubChem (CID 137287918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).