N-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C13H17F2N3O2 — CID 167988622

IUPACN-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESNOCCCNC(=O)C1NCCc2c1ccc(F)c2F
InChIInChI=1S/C13H17F2N3O2/c14-10-3-2-9-8(11(10)15)4-6-17-12(9)13(19)18-5-1-7-20-16/h2-3,12,17H,1,4-7,16H2,(H,18,19)
InChIKeyPCGWUGCSVIOZKA-UHFFFAOYSA-N
MW285.29 g/mol
LogP0.55
Rot. Bonds5

About N-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

N-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 167988622) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is N-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID167988622
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC NameN-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESNOCCCNC(=O)C1NCCc2c1ccc(F)c2F
InChIInChI=1S/C13H17F2N3O2/c14-10-3-2-9-8(11(10)15)4-6-17-12(9)13(19)18-5-1-7-20-16/h2-3,12,17H,1,4-7,16H2,(H,18,19)
InChIKeyPCGWUGCSVIOZKA-UHFFFAOYSA-N
XLogP0.55
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of N-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 167988622) is N-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for N-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is NOCCCNC(=O)C1NCCc2c1ccc(F)c2F.
What is the InChIKey of N-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is PCGWUGCSVIOZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c14-10-3-2-9-8(11(10)15)4-6-17-12(9)13(19)18-5-1-7-20-16/h2-3,12,17H,1,4-7,16H2,(H,18,19).
What are the key properties of N-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
N-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 285.29 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 167988622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).