N-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine

C18H17FN3OP — CID 155584071

IUPACN-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine
SMILESFc1cc(Nc2nccc(OC3CCC3)c2P)cc2ccncc12
InChIInChI=1S/C18H17FN3OP/c19-15-9-12(8-11-4-6-20-10-14(11)15)22-18-17(24)16(5-7-21-18)23-13-2-1-3-13/h4-10,13H,1-3,24H2,(H,21,22)
InChIKeyQYNINLQBZJFNIU-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.94
Rot. Bonds4

About N-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine

N-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine (PubChem CID 155584071) has the molecular formula C18H17FN3OP and a molecular weight of 341.33 g/mol. Its IUPAC name is N-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine.

Molecular Properties

Compound NameN-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine
PubChem CID155584071
Molecular FormulaC18H17FN3OP
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC NameN-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine
SMILESFc1cc(Nc2nccc(OC3CCC3)c2P)cc2ccncc12
InChIInChI=1S/C18H17FN3OP/c19-15-9-12(8-11-4-6-20-10-14(11)15)22-18-17(24)16(5-7-21-18)23-13-2-1-3-13/h4-10,13H,1-3,24H2,(H,21,22)
InChIKeyQYNINLQBZJFNIU-UHFFFAOYSA-N
XLogP3.94
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine?
The IUPAC name of N-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine (CID 155584071) is N-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine.
What is the SMILES notation for N-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine?
The canonical SMILES for N-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine is Fc1cc(Nc2nccc(OC3CCC3)c2P)cc2ccncc12.
What is the InChIKey of N-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine?
The InChIKey is QYNINLQBZJFNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN3OP/c19-15-9-12(8-11-4-6-20-10-14(11)15)22-18-17(24)16(5-7-21-18)23-13-2-1-3-13/h4-10,13H,1-3,24H2,(H,21,22).
What are the key properties of N-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine?
N-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine has a molecular weight of 341.33 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclobutyloxy-3-phosphanyl-2-pyridinyl)-8-fluoroisoquinolin-6-amine is sourced from PubChem (CID 155584071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).