[(3S,4R)-4-methyloxolan-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

C23H24FN5O4 — CID 146463535

IUPAC[(3S,4R)-4-methyloxolan-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)O[C@@H]4COC[C@H]4C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H24FN5O4/c1-11-9-31-10-17(11)33-23(30)29-18-6-13-5-14(19(24)20(25)16(13)8-27-18)15-7-28-22-21(12(15)2)26-3-4-32-22/h5-8,11,17,26H,3-4,9-10,25H2,1-2H3,(H,27,29,30)/t11-,17-/m1/s1
InChIKeyABFKLHVMHUGOBS-PIGZYNQJSA-N
MW453.47 g/mol
LogP3.71
Rot. Bonds3

About [(3S,4R)-4-methyloxolan-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

[(3S,4R)-4-methyloxolan-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 146463535) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is [(3S,4R)-4-methyloxolan-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[(3S,4R)-4-methyloxolan-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 CID146463535
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name[(3S,4R)-4-methyloxolan-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)O[C@@H]4COC[C@H]4C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H24FN5O4/c1-11-9-31-10-17(11)33-23(30)29-18-6-13-5-14(19(24)20(25)16(13)8-27-18)15-7-28-22-21(12(15)2)26-3-4-32-22/h5-8,11,17,26H,3-4,9-10,25H2,1-2H3,(H,27,29,30)/t11-,17-/m1/s1
InChIKeyABFKLHVMHUGOBS-PIGZYNQJSA-N
XLogP3.71
TPSA120.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4R)-4-methyloxolan-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-methyloxolan-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 [(3S,4R)-4-methyloxolan-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 146463535) is [(3S,4R)-4-methyloxolan-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 [(3S,4R)-4-methyloxolan-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 [(3S,4R)-4-methyloxolan-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)O[C@@H]4COC[C@H]4C)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [(3S,4R)-4-methyloxolan-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 ABFKLHVMHUGOBS-PIGZYNQJSA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-11-9-31-10-17(11)33-23(30)29-18-6-13-5-14(19(24)20(25)16(13)8-27-18)15-7-28-22-21(12(15)2)26-3-4-32-22/h5-8,11,17,26H,3-4,9-10,25H2,1-2H3,(H,27,29,30)/t11-,17-/m1/s1.
What are the key properties of [(3S,4R)-4-methyloxolan-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?
[(3S,4R)-4-methyloxolan-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 453.47 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-methyloxolan-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 146463535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).