[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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

C26H28F2N6O4 — CID 146488770

IUPAC[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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
SMILESCc1c(-c2cc3cc(NC(=O)O[C@@H]4CCN(C5COC5)C[C@@H]4F)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H28F2N6O4/c1-13-17(8-32-25-24(13)30-3-5-37-25)16-6-14-7-21(31-9-18(14)23(29)22(16)28)33-26(35)38-20-2-4-34(10-19(20)27)15-11-36-12-15/h6-9,15,19-20,30H,2-5,10-12,29H2,1H3,(H,31,33,35)/t19-,20+/m0/s1
InChIKeyPUZJMCORUGPHLG-VQTJNVASSA-N
MW526.54 g/mol
LogP3.49
Rot. Bonds4

About [(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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

[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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 (PubChem CID 146488770) has the molecular formula C26H28F2N6O4 and a molecular weight of 526.54 g/mol. Its IUPAC name is [(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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.

Molecular Properties

Compound Name[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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
PubChem CID146488770
Molecular FormulaC26H28F2N6O4
Molecular Weight526.54 g/mol
Exact Mass526.21
IUPAC Name[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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
SMILESCc1c(-c2cc3cc(NC(=O)O[C@@H]4CCN(C5COC5)C[C@@H]4F)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H28F2N6O4/c1-13-17(8-32-25-24(13)30-3-5-37-25)16-6-14-7-21(31-9-18(14)23(29)22(16)28)33-26(35)38-20-2-4-34(10-19(20)27)15-11-36-12-15/h6-9,15,19-20,30H,2-5,10-12,29H2,1H3,(H,31,33,35)/t19-,20+/m0/s1
InChIKeyPUZJMCORUGPHLG-VQTJNVASSA-N
XLogP3.49
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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?
The IUPAC name of [(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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 (CID 146488770) is [(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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.
What is the SMILES notation for [(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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?
The canonical SMILES for [(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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 is Cc1c(-c2cc3cc(NC(=O)O[C@@H]4CCN(C5COC5)C[C@@H]4F)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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?
The InChIKey is PUZJMCORUGPHLG-VQTJNVASSA-N. The full InChI is InChI=1S/C26H28F2N6O4/c1-13-17(8-32-25-24(13)30-3-5-37-25)16-6-14-7-21(31-9-18(14)23(29)22(16)28)33-26(35)38-20-2-4-34(10-19(20)27)15-11-36-12-15/h6-9,15,19-20,30H,2-5,10-12,29H2,1H3,(H,31,33,35)/t19-,20+/m0/s1.
What are the key properties of [(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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?
[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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 has a molecular weight of 526.54 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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 is sourced from PubChem (CID 146488770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).