(1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide

C21H20FN5O2 — CID 135343130

IUPAC(1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1c(N)cncc1-c1cc2cc(NC(=O)C3[C@H]4COC[C@@H]34)ncc2c(N)c1F
InChIInChI=1S/C21H20FN5O2/c1-9-12(4-25-6-16(9)23)11-2-10-3-17(26-5-13(10)20(24)19(11)22)27-21(28)18-14-7-29-8-15(14)18/h2-6,14-15,18H,7-8,23-24H2,1H3,(H,26,27,28)/t14-,15+,18?
InChIKeyXBYBHGQTKUICNJ-MVVMVCHASA-N
MW393.42 g/mol
LogP2.74
Rot. Bonds3

About (1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide

(1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 135343130) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is (1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID135343130
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name(1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1c(N)cncc1-c1cc2cc(NC(=O)C3[C@H]4COC[C@@H]34)ncc2c(N)c1F
InChIInChI=1S/C21H20FN5O2/c1-9-12(4-25-6-16(9)23)11-2-10-3-17(26-5-13(10)20(24)19(11)22)27-21(28)18-14-7-29-8-15(14)18/h2-6,14-15,18H,7-8,23-24H2,1H3,(H,26,27,28)/t14-,15+,18?
InChIKeyXBYBHGQTKUICNJ-MVVMVCHASA-N
XLogP2.74
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide (CID 135343130) is (1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide is Cc1c(N)cncc1-c1cc2cc(NC(=O)C3[C@H]4COC[C@@H]34)ncc2c(N)c1F.
What is the InChIKey of (1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is XBYBHGQTKUICNJ-MVVMVCHASA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-9-12(4-25-6-16(9)23)11-2-10-3-17(26-5-13(10)20(24)19(11)22)27-21(28)18-14-7-29-8-15(14)18/h2-6,14-15,18H,7-8,23-24H2,1H3,(H,26,27,28)/t14-,15+,18?.
What are the key properties of (1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?
(1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 135343130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).