[(1S,2S)-2-methylcyclobutyl] 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

C23H24FN5O3 — CID 146463356

IUPAC[(1S,2S)-2-methylcyclobutyl] 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
SMILESCc1c(-c2cc3cc(NC(=O)O[C@H]4CC[C@@H]4C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H24FN5O3/c1-11-3-4-17(11)32-23(30)29-18-8-13-7-14(19(24)20(25)16(13)10-27-18)15-9-28-22-21(12(15)2)26-5-6-31-22/h7-11,17,26H,3-6,25H2,1-2H3,(H,27,29,30)/t11-,17-/m0/s1
InChIKeyNCKGGSZWEJTYID-GTNSWQLSSA-N
MW437.48 g/mol
LogP4.48
Rot. Bonds3

About [(1S,2S)-2-methylcyclobutyl] 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

[(1S,2S)-2-methylcyclobutyl] 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 (PubChem CID 146463356) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is [(1S,2S)-2-methylcyclobutyl] 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.

Molecular Properties

Compound Name[(1S,2S)-2-methylcyclobutyl] 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
PubChem CID146463356
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name[(1S,2S)-2-methylcyclobutyl] 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
SMILESCc1c(-c2cc3cc(NC(=O)O[C@H]4CC[C@@H]4C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H24FN5O3/c1-11-3-4-17(11)32-23(30)29-18-8-13-7-14(19(24)20(25)16(13)10-27-18)15-9-28-22-21(12(15)2)26-5-6-31-22/h7-11,17,26H,3-6,25H2,1-2H3,(H,27,29,30)/t11-,17-/m0/s1
InChIKeyNCKGGSZWEJTYID-GTNSWQLSSA-N
XLogP4.48
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.48
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 [(1S,2S)-2-methylcyclobutyl] 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?
The IUPAC name of [(1S,2S)-2-methylcyclobutyl] 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 (CID 146463356) is [(1S,2S)-2-methylcyclobutyl] 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.
What is the SMILES notation for [(1S,2S)-2-methylcyclobutyl] 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?
The canonical SMILES for [(1S,2S)-2-methylcyclobutyl] 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 is Cc1c(-c2cc3cc(NC(=O)O[C@H]4CC[C@@H]4C)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [(1S,2S)-2-methylcyclobutyl] 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?
The InChIKey is NCKGGSZWEJTYID-GTNSWQLSSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-11-3-4-17(11)32-23(30)29-18-8-13-7-14(19(24)20(25)16(13)10-27-18)15-9-28-22-21(12(15)2)26-5-6-31-22/h7-11,17,26H,3-6,25H2,1-2H3,(H,27,29,30)/t11-,17-/m0/s1.
What are the key properties of [(1S,2S)-2-methylcyclobutyl] 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?
[(1S,2S)-2-methylcyclobutyl] 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 has a molecular weight of 437.48 g/mol, XLogP of 4.48, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-methylcyclobutyl] 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 is sourced from PubChem (CID 146463356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).