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

C23H25FN6O2 — CID 146463469

IUPAC1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea
SMILESCc1c(-c2cc3cc(NC(=O)N[C@@H]4CCOC4)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C23H25FN6O2/c1-12-16(9-27-18-3-2-5-26-22(12)18)15-7-13-8-19(28-10-17(13)21(25)20(15)24)30-23(31)29-14-4-6-32-11-14/h7-10,14,26H,2-6,11,25H2,1H3,(H2,28,29,30,31)/t14-/m1/s1
InChIKeyAVWAPTHHBJRIII-CQSZACIVSA-N
MW436.49 g/mol
LogP3.60
Rot. Bonds3

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

1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea (PubChem CID 146463469) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 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-[(3R)-oxolan-3-yl]urea.

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-[(3R)-oxolan-3-yl]urea
PubChem CID146463469
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea
SMILESCc1c(-c2cc3cc(NC(=O)N[C@@H]4CCOC4)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C23H25FN6O2/c1-12-16(9-27-18-3-2-5-26-22(12)18)15-7-13-8-19(28-10-17(13)21(25)20(15)24)30-23(31)29-14-4-6-32-11-14/h7-10,14,26H,2-6,11,25H2,1H3,(H2,28,29,30,31)/t14-/m1/s1
InChIKeyAVWAPTHHBJRIII-CQSZACIVSA-N
XLogP3.60
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(3R)-oxolan-3-yl]urea?
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-[(3R)-oxolan-3-yl]urea (CID 146463469) is 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea.
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-[(3R)-oxolan-3-yl]urea?
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-[(3R)-oxolan-3-yl]urea is Cc1c(-c2cc3cc(NC(=O)N[C@@H]4CCOC4)ncc3c(N)c2F)cnc2c1NCCC2.
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-[(3R)-oxolan-3-yl]urea?
The InChIKey is AVWAPTHHBJRIII-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-12-16(9-27-18-3-2-5-26-22(12)18)15-7-13-8-19(28-10-17(13)21(25)20(15)24)30-23(31)29-14-4-6-32-11-14/h7-10,14,26H,2-6,11,25H2,1H3,(H2,28,29,30,31)/t14-/m1/s1.
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-[(3R)-oxolan-3-yl]urea?
1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea has a molecular weight of 436.49 g/mol, XLogP of 3.60, 3 rotatable bonds, 4 hydrogen bond donors, and 6 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-[(3R)-oxolan-3-yl]urea is sourced from PubChem (CID 146463469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).