[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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

C26H27FN6O4 — CID 146488804

IUPAC[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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)OC4[C@H]5CN(C6COC6)C[C@@H]45)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H27FN6O4/c1-12-16(6-31-25-23(12)29-2-3-36-25)15-4-13-5-20(30-7-17(13)22(28)21(15)27)32-26(34)37-24-18-8-33(9-19(18)24)14-10-35-11-14/h4-7,14,18-19,24,29H,2-3,8-11,28H2,1H3,(H,30,32,34)/t18-,19+,24?
InChIKeyGWNGKWGUQLGNGK-QRQCMCJISA-N
MW506.54 g/mol
LogP3.01
Rot. Bonds4

About [(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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

[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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 146488804) has the molecular formula C26H27FN6O4 and a molecular weight of 506.54 g/mol. Its IUPAC name is [(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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 CID146488804
Molecular FormulaC26H27FN6O4
Molecular Weight506.54 g/mol
Exact Mass506.21
IUPAC Name[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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)OC4[C@H]5CN(C6COC6)C[C@@H]45)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H27FN6O4/c1-12-16(6-31-25-23(12)29-2-3-36-25)15-4-13-5-20(30-7-17(13)22(28)21(15)27)32-26(34)37-24-18-8-33(9-19(18)24)14-10-35-11-14/h4-7,14,18-19,24,29H,2-3,8-11,28H2,1H3,(H,30,32,34)/t18-,19+,24?
InChIKeyGWNGKWGUQLGNGK-QRQCMCJISA-N
XLogP3.01
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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 [(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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 146488804) is [(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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 [(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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 [(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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)OC4[C@H]5CN(C6COC6)C[C@@H]45)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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 GWNGKWGUQLGNGK-QRQCMCJISA-N. The full InChI is InChI=1S/C26H27FN6O4/c1-12-16(6-31-25-23(12)29-2-3-36-25)15-4-13-5-20(30-7-17(13)22(28)21(15)27)32-26(34)37-24-18-8-33(9-19(18)24)14-10-35-11-14/h4-7,14,18-19,24,29H,2-3,8-11,28H2,1H3,(H,30,32,34)/t18-,19+,24?.
What are the key properties of [(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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?
[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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 506.54 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-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 146488804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).