(3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate

C21H22FN5O3 — CID 140921613

IUPAC(3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate
SMILESCc1c(N)cncc1-c1cc2cc(NC(=O)OC3(C)CCOC3)ncc2c(N)c1F
InChIInChI=1S/C21H22FN5O3/c1-11-14(7-25-9-16(11)23)13-5-12-6-17(26-8-15(12)19(24)18(13)22)27-20(28)30-21(2)3-4-29-10-21/h5-9H,3-4,10,23-24H2,1-2H3,(H,26,27,28)
InChIKeyJGWNIEWXFUSUNG-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.64
Rot. Bonds3

About (3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate

(3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate (PubChem CID 140921613) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is (3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name(3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate
PubChem CID140921613
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name(3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate
SMILESCc1c(N)cncc1-c1cc2cc(NC(=O)OC3(C)CCOC3)ncc2c(N)c1F
InChIInChI=1S/C21H22FN5O3/c1-11-14(7-25-9-16(11)23)13-5-12-6-17(26-8-15(12)19(24)18(13)22)27-20(28)30-21(2)3-4-29-10-21/h5-9H,3-4,10,23-24H2,1-2H3,(H,26,27,28)
InChIKeyJGWNIEWXFUSUNG-UHFFFAOYSA-N
XLogP3.64
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-methyloxolan-3-yl) N-[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]carbamate
CID 140921116
(3-methyloxetan-3-yl) N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]carbamate
CID 157241389
(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,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
[(3S,4S)-4-fluorooxolan-3-yl]methyl 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 163953116
(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 146488833
(3-methyl-3-azabicyclo[4.1.0]heptan-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 146488561
[(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 175859992
[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
[(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
[(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate
CID 146465372
[(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

Frequently Asked Questions

What is the IUPAC name of (3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate?
The IUPAC name of (3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate (CID 140921613) is (3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate.
What is the SMILES notation for (3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate?
The canonical SMILES for (3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate is Cc1c(N)cncc1-c1cc2cc(NC(=O)OC3(C)CCOC3)ncc2c(N)c1F.
What is the InChIKey of (3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate?
The InChIKey is JGWNIEWXFUSUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-11-14(7-25-9-16(11)23)13-5-12-6-17(26-8-15(12)19(24)18(13)22)27-20(28)30-21(2)3-4-29-10-21/h5-9H,3-4,10,23-24H2,1-2H3,(H,26,27,28).
What are the key properties of (3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate?
(3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate has a molecular weight of 411.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxolan-3-yl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate is sourced from PubChem (CID 140921613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).