[(1S,5R)-3-methyl-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

C24H25FN6O3 — CID 146488602

IUPAC[(1S,5R)-3-methyl-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(C)C[C@@H]45)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H25FN6O3/c1-11-14(7-29-23-21(11)27-3-4-33-23)13-5-12-6-18(28-8-15(12)20(26)19(13)25)30-24(32)34-22-16-9-31(2)10-17(16)22/h5-8,16-17,22,27H,3-4,9-10,26H2,1-2H3,(H,28,30,32)/t16-,17+,22?
InChIKeyAUTSXOVVHBINRY-AQKKSAQBSA-N
MW464.50 g/mol
LogP3.24
Rot. Bonds3

About [(1S,5R)-3-methyl-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-methyl-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 146488602) has the molecular formula C24H25FN6O3 and a molecular weight of 464.50 g/mol. Its IUPAC name is [(1S,5R)-3-methyl-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-methyl-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 CID146488602
Molecular FormulaC24H25FN6O3
Molecular Weight464.50 g/mol
Exact Mass464.20
IUPAC Name[(1S,5R)-3-methyl-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(C)C[C@@H]45)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H25FN6O3/c1-11-14(7-29-23-21(11)27-3-4-33-23)13-5-12-6-18(28-8-15(12)20(26)19(13)25)30-24(32)34-22-16-9-31(2)10-17(16)22/h5-8,16-17,22,27H,3-4,9-10,26H2,1-2H3,(H,28,30,32)/t16-,17+,22?
InChIKeyAUTSXOVVHBINRY-AQKKSAQBSA-N
XLogP3.24
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
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,5R)-3-methyl-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-methyl-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 146488602) is [(1S,5R)-3-methyl-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-methyl-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-methyl-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(C)C[C@@H]45)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [(1S,5R)-3-methyl-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 AUTSXOVVHBINRY-AQKKSAQBSA-N. The full InChI is InChI=1S/C24H25FN6O3/c1-11-14(7-29-23-21(11)27-3-4-33-23)13-5-12-6-18(28-8-15(12)20(26)19(13)25)30-24(32)34-22-16-9-31(2)10-17(16)22/h5-8,16-17,22,27H,3-4,9-10,26H2,1-2H3,(H,28,30,32)/t16-,17+,22?.
What are the key properties of [(1S,5R)-3-methyl-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-methyl-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 464.50 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-methyl-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 146488602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).