[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate

C27H29F3N6O2 — CID 146463911

IUPAC[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC5(C4)CN(CC(F)F)C5)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C27H29F3N6O2/c1-14-18(9-33-20-3-2-4-32-25(14)20)17-5-15-6-22(34-10-19(15)24(31)23(17)30)35-26(37)38-16-7-27(8-16)12-36(13-27)11-21(28)29/h5-6,9-10,16,21,32H,2-4,7-8,11-13,31H2,1H3,(H,34,35,37)
InChIKeyYPHQZEFAWDBYAI-UHFFFAOYSA-N
MW526.56 g/mol
LogP4.96
Rot. Bonds5

About [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate

[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (PubChem CID 146463911) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
PubChem CID146463911
Molecular FormulaC27H29F3N6O2
Molecular Weight526.56 g/mol
Exact Mass526.23
IUPAC Name[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC5(C4)CN(CC(F)F)C5)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C27H29F3N6O2/c1-14-18(9-33-20-3-2-4-32-25(14)20)17-5-15-6-22(34-10-19(15)24(31)23(17)30)35-26(37)38-16-7-27(8-16)12-36(13-27)11-21(28)29/h5-6,9-10,16,21,32H,2-4,7-8,11-13,31H2,1H3,(H,34,35,37)
InChIKeyYPHQZEFAWDBYAI-UHFFFAOYSA-N
XLogP4.96
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The IUPAC name of [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (CID 146463911) is [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate.
What is the SMILES notation for [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The canonical SMILES for [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4CC5(C4)CN(CC(F)F)C5)ncc3c(N)c2F)cnc2c1NCCC2.
What is the InChIKey of [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The InChIKey is YPHQZEFAWDBYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c1-14-18(9-33-20-3-2-4-32-25(14)20)17-5-15-6-22(34-10-19(15)24(31)23(17)30)35-26(37)38-16-7-27(8-16)12-36(13-27)11-21(28)29/h5-6,9-10,16,21,32H,2-4,7-8,11-13,31H2,1H3,(H,34,35,37).
What are the key properties of [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate has a molecular weight of 526.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146463911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).