(1-cyclopropylsulfonylazetidin-3-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

C24H25FN6O5S — CID 146463264

IUPAC(1-cyclopropylsulfonylazetidin-3-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)OC4CN(S(=O)(=O)C5CC5)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H25FN6O5S/c1-12-17(8-29-23-22(12)27-4-5-35-23)16-6-13-7-19(28-9-18(13)21(26)20(16)25)30-24(32)36-14-10-31(11-14)37(33,34)15-2-3-15/h6-9,14-15,27H,2-5,10-11,26H2,1H3,(H,28,30,32)
InChIKeyFLSNDGCWHYSXFV-UHFFFAOYSA-N
MW528.57 g/mol
LogP2.86
Rot. Bonds5

About (1-cyclopropylsulfonylazetidin-3-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

(1-cyclopropylsulfonylazetidin-3-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 146463264) has the molecular formula C24H25FN6O5S and a molecular weight of 528.57 g/mol. Its IUPAC name is (1-cyclopropylsulfonylazetidin-3-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(1-cyclopropylsulfonylazetidin-3-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 CID146463264
Molecular FormulaC24H25FN6O5S
Molecular Weight528.57 g/mol
Exact Mass528.16
IUPAC Name(1-cyclopropylsulfonylazetidin-3-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)OC4CN(S(=O)(=O)C5CC5)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H25FN6O5S/c1-12-17(8-29-23-22(12)27-4-5-35-23)16-6-13-7-19(28-9-18(13)21(26)20(16)25)30-24(32)36-14-10-31(11-14)37(33,34)15-2-3-15/h6-9,14-15,27H,2-5,10-11,26H2,1H3,(H,28,30,32)
InChIKeyFLSNDGCWHYSXFV-UHFFFAOYSA-N
XLogP2.86
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1-cyclopropylsulfonylazetidin-3-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 (1-cyclopropylsulfonylazetidin-3-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 (1-cyclopropylsulfonylazetidin-3-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 146463264) is (1-cyclopropylsulfonylazetidin-3-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 (1-cyclopropylsulfonylazetidin-3-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 (1-cyclopropylsulfonylazetidin-3-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)OC4CN(S(=O)(=O)C5CC5)C4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of (1-cyclopropylsulfonylazetidin-3-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 FLSNDGCWHYSXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O5S/c1-12-17(8-29-23-22(12)27-4-5-35-23)16-6-13-7-19(28-9-18(13)21(26)20(16)25)30-24(32)36-14-10-31(11-14)37(33,34)15-2-3-15/h6-9,14-15,27H,2-5,10-11,26H2,1H3,(H,28,30,32).
What are the key properties of (1-cyclopropylsulfonylazetidin-3-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?
(1-cyclopropylsulfonylazetidin-3-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 528.57 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropylsulfonylazetidin-3-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 146463264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).