1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea

C20H21FN6O — CID 146463321

IUPAC1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea
SMILESCNC(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCC4)c(F)c(N)c2cn1
InChIInChI=1S/C20H21FN6O/c1-10-13(8-25-15-4-3-5-24-19(10)15)12-6-11-7-16(27-20(28)23-2)26-9-14(11)18(22)17(12)21/h6-9,24H,3-5,22H2,1-2H3,(H2,23,26,27,28)
InChIKeyYTNIXXONPMTVOO-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.44
Rot. Bonds2

About 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea

1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea (PubChem CID 146463321) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea
PubChem CID146463321
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea
SMILESCNC(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCC4)c(F)c(N)c2cn1
InChIInChI=1S/C20H21FN6O/c1-10-13(8-25-15-4-3-5-24-19(10)15)12-6-11-7-16(27-20(28)23-2)26-9-14(11)18(22)17(12)21/h6-9,24H,3-5,22H2,1-2H3,(H2,23,26,27,28)
InChIKeyYTNIXXONPMTVOO-UHFFFAOYSA-N
XLogP3.44
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea?
The IUPAC name of 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea (CID 146463321) is 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea?
The canonical SMILES for 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea is CNC(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCC4)c(F)c(N)c2cn1.
What is the InChIKey of 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea?
The InChIKey is YTNIXXONPMTVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-10-13(8-25-15-4-3-5-24-19(10)15)12-6-11-7-16(27-20(28)23-2)26-9-14(11)18(22)17(12)21/h6-9,24H,3-5,22H2,1-2H3,(H2,23,26,27,28).
What are the key properties of 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea?
1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea has a molecular weight of 380.43 g/mol, XLogP of 3.44, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-methylurea is sourced from PubChem (CID 146463321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).