5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one

C26H26FN5O2 — CID 167062365

IUPAC5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cccc(F)c1-n1nc2c(-c3ccc4c(c3)CN(C3CCOCC3)CC4)n[nH]c2cc1=O
InChIInChI=1S/C26H26FN5O2/c1-16-3-2-4-21(27)26(16)32-23(33)14-22-25(30-32)24(29-28-22)18-6-5-17-7-10-31(15-19(17)13-18)20-8-11-34-12-9-20/h2-6,13-14,20,28H,7-12,15H2,1H3
InChIKeyRDTDFQSCPJVKRC-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.76
Rot. Bonds3

About 5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one

5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 167062365) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID167062365
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cccc(F)c1-n1nc2c(-c3ccc4c(c3)CN(C3CCOCC3)CC4)n[nH]c2cc1=O
InChIInChI=1S/C26H26FN5O2/c1-16-3-2-4-21(27)26(16)32-23(33)14-22-25(30-32)24(29-28-22)18-6-5-17-7-10-31(15-19(17)13-18)20-8-11-34-12-9-20/h2-6,13-14,20,28H,7-12,15H2,1H3
InChIKeyRDTDFQSCPJVKRC-UHFFFAOYSA-N
XLogP3.76
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062470
5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062372
5-(2-fluoro-6-methylphenyl)-3-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 170554882
5-(2-fluoro-6-methylphenyl)-3-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062385
3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062282
3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062300
3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 163289155
3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062286
3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 163289170
3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 175959489
5-(2-fluoro-6-methoxyphenyl)-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 163361027
14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene
CID 172516192

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 167062365) is 5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one is Cc1cccc(F)c1-n1nc2c(-c3ccc4c(c3)CN(C3CCOCC3)CC4)n[nH]c2cc1=O.
What is the InChIKey of 5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is RDTDFQSCPJVKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-16-3-2-4-21(27)26(16)32-23(33)14-22-25(30-32)24(29-28-22)18-6-5-17-7-10-31(15-19(17)13-18)20-8-11-34-12-9-20/h2-6,13-14,20,28H,7-12,15H2,1H3.
What are the key properties of 5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 459.53 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 167062365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).