7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline

C19H20FN5 — CID 122147451

IUPAC7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline
SMILESCc1ccc(N2CCCN(c3nccc4ccc(F)cc34)CC2)nn1
InChIInChI=1S/C19H20FN5/c1-14-3-6-18(23-22-14)24-9-2-10-25(12-11-24)19-17-13-16(20)5-4-15(17)7-8-21-19/h3-8,13H,2,9-12H2,1H3
InChIKeyYVZCIHCNVMGNCV-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.19
Rot. Bonds2

About 7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline

7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline (PubChem CID 122147451) has the molecular formula C19H20FN5 and a molecular weight of 337.40 g/mol. Its IUPAC name is 7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline.

Molecular Properties

Compound Name7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline
PubChem CID122147451
Molecular FormulaC19H20FN5
Molecular Weight337.40 g/mol
Exact Mass337.17
IUPAC Name7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline
SMILESCc1ccc(N2CCCN(c3nccc4ccc(F)cc34)CC2)nn1
InChIInChI=1S/C19H20FN5/c1-14-3-6-18(23-22-14)24-9-2-10-25(12-11-24)19-17-13-16(20)5-4-15(17)7-8-21-19/h3-8,13H,2,9-12H2,1H3
InChIKeyYVZCIHCNVMGNCV-UHFFFAOYSA-N
XLogP3.19
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline?
The IUPAC name of 7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline (CID 122147451) is 7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline.
What is the SMILES notation for 7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline?
The canonical SMILES for 7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline is Cc1ccc(N2CCCN(c3nccc4ccc(F)cc34)CC2)nn1.
What is the InChIKey of 7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline?
The InChIKey is YVZCIHCNVMGNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5/c1-14-3-6-18(23-22-14)24-9-2-10-25(12-11-24)19-17-13-16(20)5-4-15(17)7-8-21-19/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline?
7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline has a molecular weight of 337.40 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline is sourced from PubChem (CID 122147451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).