N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine

C25H22FN5O — CID 155235127

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(-c3ccc4c(c3)CCNC4)c3cnncc13)CCO2
InChIInChI=1S/C25H22FN5O/c26-23-3-4-24-18(6-8-32-24)21(23)12-29-25-22-14-31-30-13-20(22)19(11-28-25)16-1-2-17-10-27-7-5-15(17)9-16/h1-4,9,11,13-14,27H,5-8,10,12H2,(H,28,29)
InChIKeyBAODCZYMDOWNBK-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.02
Rot. Bonds4

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine (PubChem CID 155235127) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine
PubChem CID155235127
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(-c3ccc4c(c3)CCNC4)c3cnncc13)CCO2
InChIInChI=1S/C25H22FN5O/c26-23-3-4-24-18(6-8-32-24)21(23)12-29-25-22-14-31-30-13-20(22)19(11-28-25)16-1-2-17-10-27-7-5-15(17)9-16/h1-4,9,11,13-14,27H,5-8,10,12H2,(H,28,29)
InChIKeyBAODCZYMDOWNBK-UHFFFAOYSA-N
XLogP4.02
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine (CID 155235127) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine is Fc1ccc2c(c1CNc1ncc(-c3ccc4c(c3)CCNC4)c3cnncc13)CCO2.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine?
The InChIKey is BAODCZYMDOWNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c26-23-3-4-24-18(6-8-32-24)21(23)12-29-25-22-14-31-30-13-20(22)19(11-28-25)16-1-2-17-10-27-7-5-15(17)9-16/h1-4,9,11,13-14,27H,5-8,10,12H2,(H,28,29).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine has a molecular weight of 427.48 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrido[3,4-d]pyridazin-5-amine is sourced from PubChem (CID 155235127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).