1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(6-oxaspiro[3.4]octan-2-yl)urea

C26H29FN6O2 — CID 146463428

IUPAC1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(6-oxaspiro[3.4]octan-2-yl)urea
SMILESCc1c(-c2cc3cc(NC(=O)NC4CC5(CCOC5)C4)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C26H29FN6O2/c1-14-18(11-30-20-3-2-5-29-24(14)20)17-7-15-8-21(31-12-19(15)23(28)22(17)27)33-25(34)32-16-9-26(10-16)4-6-35-13-26/h7-8,11-12,16,29H,2-6,9-10,13,28H2,1H3,(H2,31,32,33,34)
InChIKeyFHPFFHIIVXLYRF-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.38
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-(6-oxaspiro[3.4]octan-2-yl)urea

1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(6-oxaspiro[3.4]octan-2-yl)urea (PubChem CID 146463428) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 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-(6-oxaspiro[3.4]octan-2-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-(6-oxaspiro[3.4]octan-2-yl)urea
PubChem CID146463428
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(6-oxaspiro[3.4]octan-2-yl)urea
SMILESCc1c(-c2cc3cc(NC(=O)NC4CC5(CCOC5)C4)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C26H29FN6O2/c1-14-18(11-30-20-3-2-5-29-24(14)20)17-7-15-8-21(31-12-19(15)23(28)22(17)27)33-25(34)32-16-9-26(10-16)4-6-35-13-26/h7-8,11-12,16,29H,2-6,9-10,13,28H2,1H3,(H2,31,32,33,34)
InChIKeyFHPFFHIIVXLYRF-UHFFFAOYSA-N
XLogP4.38
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(6-oxaspiro[3.4]octan-2-yl)urea with MolForge

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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-(6-oxaspiro[3.4]octan-2-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-(6-oxaspiro[3.4]octan-2-yl)urea (CID 146463428) is 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(6-oxaspiro[3.4]octan-2-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-(6-oxaspiro[3.4]octan-2-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-(6-oxaspiro[3.4]octan-2-yl)urea is Cc1c(-c2cc3cc(NC(=O)NC4CC5(CCOC5)C4)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-(6-oxaspiro[3.4]octan-2-yl)urea?
The InChIKey is FHPFFHIIVXLYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-14-18(11-30-20-3-2-5-29-24(14)20)17-7-15-8-21(31-12-19(15)23(28)22(17)27)33-25(34)32-16-9-26(10-16)4-6-35-13-26/h7-8,11-12,16,29H,2-6,9-10,13,28H2,1H3,(H2,31,32,33,34).
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-(6-oxaspiro[3.4]octan-2-yl)urea?
1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(6-oxaspiro[3.4]octan-2-yl)urea has a molecular weight of 476.56 g/mol, XLogP of 4.38, 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-(6-oxaspiro[3.4]octan-2-yl)urea is sourced from PubChem (CID 146463428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).