1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine

C18H16FN3S — CID 167828832

IUPAC1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine
SMILESNc1ccc2c(NCC3CSc4ccccc43)ncc(F)c2c1
InChIInChI=1S/C18H16FN3S/c19-16-9-22-18(14-6-5-12(20)7-15(14)16)21-8-11-10-23-17-4-2-1-3-13(11)17/h1-7,9,11H,8,10,20H2,(H,21,22)
InChIKeyLDNGQCPCIOTUID-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.26
Rot. Bonds3

About 1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine

1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine (PubChem CID 167828832) has the molecular formula C18H16FN3S and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine.

Molecular Properties

Compound Name1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine
PubChem CID167828832
Molecular FormulaC18H16FN3S
Molecular Weight325.41 g/mol
Exact Mass325.10
IUPAC Name1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine
SMILESNc1ccc2c(NCC3CSc4ccccc43)ncc(F)c2c1
InChIInChI=1S/C18H16FN3S/c19-16-9-22-18(14-6-5-12(20)7-15(14)16)21-8-11-10-23-17-4-2-1-3-13(11)17/h1-7,9,11H,8,10,20H2,(H,21,22)
InChIKeyLDNGQCPCIOTUID-UHFFFAOYSA-N
XLogP4.26
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine?
The IUPAC name of 1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine (CID 167828832) is 1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine.
What is the SMILES notation for 1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine?
The canonical SMILES for 1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine is Nc1ccc2c(NCC3CSc4ccccc43)ncc(F)c2c1.
What is the InChIKey of 1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine?
The InChIKey is LDNGQCPCIOTUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3S/c19-16-9-22-18(14-6-5-12(20)7-15(14)16)21-8-11-10-23-17-4-2-1-3-13(11)17/h1-7,9,11H,8,10,20H2,(H,21,22).
What are the key properties of 1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine?
1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine has a molecular weight of 325.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-fluoroisoquinoline-1,6-diamine is sourced from PubChem (CID 167828832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).