[(1S,3S)-3-hydroxy-3-methylcyclopentyl] 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

C24H26FN5O4 — CID 146463266

IUPAC[(1S,3S)-3-hydroxy-3-methylcyclopentyl] 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@](C)(O)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H26FN5O4/c1-12-16(10-29-22-21(12)27-5-6-33-22)15-7-13-8-18(28-11-17(13)20(26)19(15)25)30-23(31)34-14-3-4-24(2,32)9-14/h7-8,10-11,14,27,32H,3-6,9,26H2,1-2H3,(H,28,30,31)/t14-,24-/m0/s1
InChIKeyQWCBTKSIOUDZGJ-BSEYFRJRSA-N
MW467.50 g/mol
LogP3.98
Rot. Bonds3

About [(1S,3S)-3-hydroxy-3-methylcyclopentyl] 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,3S)-3-hydroxy-3-methylcyclopentyl] 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 146463266) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is [(1S,3S)-3-hydroxy-3-methylcyclopentyl] 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,3S)-3-hydroxy-3-methylcyclopentyl] 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 CID146463266
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name[(1S,3S)-3-hydroxy-3-methylcyclopentyl] 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@](C)(O)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H26FN5O4/c1-12-16(10-29-22-21(12)27-5-6-33-22)15-7-13-8-18(28-11-17(13)20(26)19(15)25)30-23(31)34-14-3-4-24(2,32)9-14/h7-8,10-11,14,27,32H,3-6,9,26H2,1-2H3,(H,28,30,31)/t14-,24-/m0/s1
InChIKeyQWCBTKSIOUDZGJ-BSEYFRJRSA-N
XLogP3.98
TPSA131.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.98
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 [(1S,3S)-3-hydroxy-3-methylcyclopentyl] 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,3S)-3-hydroxy-3-methylcyclopentyl] 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 146463266) is [(1S,3S)-3-hydroxy-3-methylcyclopentyl] 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,3S)-3-hydroxy-3-methylcyclopentyl] 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,3S)-3-hydroxy-3-methylcyclopentyl] 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@](C)(O)C4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [(1S,3S)-3-hydroxy-3-methylcyclopentyl] 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 QWCBTKSIOUDZGJ-BSEYFRJRSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-12-16(10-29-22-21(12)27-5-6-33-22)15-7-13-8-18(28-11-17(13)20(26)19(15)25)30-23(31)34-14-3-4-24(2,32)9-14/h7-8,10-11,14,27,32H,3-6,9,26H2,1-2H3,(H,28,30,31)/t14-,24-/m0/s1.
What are the key properties of [(1S,3S)-3-hydroxy-3-methylcyclopentyl] 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,3S)-3-hydroxy-3-methylcyclopentyl] 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 467.50 g/mol, XLogP of 3.98, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-hydroxy-3-methylcyclopentyl] 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 146463266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).