[(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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

C24H26FN5O4 — CID 153474542

IUPAC[(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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)OC4C[C@](C)(O)[C@@H]4C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H26FN5O4/c1-11-15(9-29-22-21(11)27-4-5-33-22)14-6-13-7-18(28-10-16(13)20(26)19(14)25)30-23(31)34-17-8-24(3,32)12(17)2/h6-7,9-10,12,17,27,32H,4-5,8,26H2,1-3H3,(H,28,30,31)/t12-,17?,24+/m1/s1
InChIKeyAHWWNFZVELBJCP-YRVIQACOSA-N
MW467.50 g/mol
LogP3.84
Rot. Bonds3

About [(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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

[(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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 153474542) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is [(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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[(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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 CID153474542
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name[(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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)OC4C[C@](C)(O)[C@@H]4C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H26FN5O4/c1-11-15(9-29-22-21(11)27-4-5-33-22)14-6-13-7-18(28-10-16(13)20(26)19(14)25)30-23(31)34-17-8-24(3,32)12(17)2/h6-7,9-10,12,17,27,32H,4-5,8,26H2,1-3H3,(H,28,30,31)/t12-,17?,24+/m1/s1
InChIKeyAHWWNFZVELBJCP-YRVIQACOSA-N
XLogP3.84
TPSA131.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-hydroxycyclobutyl] 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 146488382
[(3S,4S)-4-fluorooxolan-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;[(3R,4R)-4-fluorooxolan-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 159631387
[(3R)-2-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 175860008
(3-methylcyclobutyl) 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 146500653
[2-(methylamino)cyclohexyl] 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 146488550
[3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate;hydrochloride
CID 146463928
(3-hydroxy-1-methylcyclobutyl) 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;(3-hydroxy-3-methylcyclobutyl) 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 158959566
[(3S)-oxolan-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 146465738
7-azaspiro[3.5]nonan-2-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;hydrochloride
CID 146463667
[3-(2-hydroxypropan-2-yl)cyclobutyl] 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 161242317
[(1R,2S)-2-(2-oxopropyl)cyclohexyl] 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 158890145
[(3S)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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 161327780

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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 [(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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 153474542) is [(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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 [(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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 [(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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)OC4C[C@](C)(O)[C@@H]4C)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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 AHWWNFZVELBJCP-YRVIQACOSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-11-15(9-29-22-21(11)27-4-5-33-22)14-6-13-7-18(28-10-16(13)20(26)19(14)25)30-23(31)34-17-8-24(3,32)12(17)2/h6-7,9-10,12,17,27,32H,4-5,8,26H2,1-3H3,(H,28,30,31)/t12-,17?,24+/m1/s1.
What are the key properties of [(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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?
[(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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 467.50 g/mol, XLogP of 3.84, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-hydroxy-2,3-dimethylcyclobutyl] 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 153474542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).