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'}

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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).