7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride

C26H30ClFN6O3 — CID 146463667

IUPAC7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC5(CCNCC5)C4)ncc3c(N)c2F)cnc2c1NCCO2.Cl
InChIInChI=1S/C26H29FN6O3.ClH/c1-14-18(12-32-24-23(14)30-6-7-35-24)17-8-15-9-20(31-13-19(15)22(28)21(17)27)33-25(34)36-16-10-26(11-16)2-4-29-5-3-26;/h8-9,12-13,16,29-30H,2-7,10-11,28H2,1H3,(H,31,33,34);1H
InChIKeyHELCPYQQXFKTIK-UHFFFAOYSA-N
MW529.02 g/mol
LogP4.63
Rot. Bonds3

About 7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride

7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride (PubChem CID 146463667) has the molecular formula C26H30ClFN6O3 and a molecular weight of 529.02 g/mol. Its IUPAC name is 7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride.

Molecular Properties

Compound Name7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride
PubChem CID146463667
Molecular FormulaC26H30ClFN6O3
Molecular Weight529.02 g/mol
Exact Mass528.21
IUPAC Name7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC5(CCNCC5)C4)ncc3c(N)c2F)cnc2c1NCCO2.Cl
InChIInChI=1S/C26H29FN6O3.ClH/c1-14-18(12-32-24-23(14)30-6-7-35-24)17-8-15-9-20(31-13-19(15)22(28)21(17)27)33-25(34)36-16-10-26(11-16)2-4-29-5-3-26;/h8-9,12-13,16,29-30H,2-7,10-11,28H2,1H3,(H,31,33,34);1H
InChIKeyHELCPYQQXFKTIK-UHFFFAOYSA-N
XLogP4.63
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride?
The IUPAC name of 7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride (CID 146463667) is 7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride.
What is the SMILES notation for 7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride?
The canonical SMILES for 7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride is Cc1c(-c2cc3cc(NC(=O)OC4CC5(CCNCC5)C4)ncc3c(N)c2F)cnc2c1NCCO2.Cl.
What is the InChIKey of 7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride?
The InChIKey is HELCPYQQXFKTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3.ClH/c1-14-18(12-32-24-23(14)30-6-7-35-24)17-8-15-9-20(31-13-19(15)22(28)21(17)27)33-25(34)36-16-10-26(11-16)2-4-29-5-3-26;/h8-9,12-13,16,29-30H,2-7,10-11,28H2,1H3,(H,31,33,34);1H.
What are the key properties of 7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride?
7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride has a molecular weight of 529.02 g/mol, XLogP of 4.63, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azaspiro[3.5]nonan-2-yl N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;hydrochloride is sourced from PubChem (CID 146463667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).