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

C21H22FN5O3 — CID 135342866

IUPACoxan-4-yl N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate
SMILESCc1c(N)cncc1-c1cc2cc(NC(=O)OC3CCOCC3)ncc2c(N)c1F
InChIInChI=1S/C21H22FN5O3/c1-11-15(8-25-10-17(11)23)14-6-12-7-18(26-9-16(12)20(24)19(14)22)27-21(28)30-13-2-4-29-5-3-13/h6-10,13H,2-5,23-24H2,1H3,(H,26,27,28)
InChIKeyGGPIVPOCOTXSNM-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.64
Rot. Bonds3

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

oxan-4-yl N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate (PubChem CID 135342866) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is oxan-4-yl N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate.

Molecular Properties

Compound Nameoxan-4-yl N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate
PubChem CID135342866
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Nameoxan-4-yl N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate
SMILESCc1c(N)cncc1-c1cc2cc(NC(=O)OC3CCOCC3)ncc2c(N)c1F
InChIInChI=1S/C21H22FN5O3/c1-11-15(8-25-10-17(11)23)14-6-12-7-18(26-9-16(12)20(24)19(14)22)27-21(28)30-13-2-4-29-5-3-13/h6-10,13H,2-5,23-24H2,1H3,(H,26,27,28)
InChIKeyGGPIVPOCOTXSNM-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'}

Analyze oxan-4-yl N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

1-Ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea
CID 67450369
propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
CID 66576222
N-(8-amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135342326
N-(8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)cyclopropanecarboxamide
CID 135342356
cis-N-(8-amino-6-(5-amino-4-ethylpyridin-3-yl)isoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135342707
(1R,2R,3S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 135342868
(1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 135342935
(1R,5S,6r)-N-(8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CID 135343130
cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135343384
Cyclopropylmethyl (8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)carbamate
CID 140921340
Tetrahydro-2H-pyran-4-yl(8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl)carbamate
CID 146463297
1-(8-Amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl)-3-methylurea
CID 146463321

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate?
The IUPAC name of oxan-4-yl N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate (CID 135342866) is oxan-4-yl N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate.
What is the SMILES notation for oxan-4-yl N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate?
The canonical SMILES for oxan-4-yl N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate is Cc1c(N)cncc1-c1cc2cc(NC(=O)OC3CCOCC3)ncc2c(N)c1F.
What is the InChIKey of oxan-4-yl N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate?
The InChIKey is GGPIVPOCOTXSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-11-15(8-25-10-17(11)23)14-6-12-7-18(26-9-16(12)20(24)19(14)22)27-21(28)30-13-2-4-29-5-3-13/h6-10,13H,2-5,23-24H2,1H3,(H,26,27,28).
What are the key properties of oxan-4-yl N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate?
oxan-4-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 oxan-4-yl N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate is sourced from PubChem (CID 135342866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).