3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one

C25H25FN6O — CID 21098096

IUPAC3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCCNCC2)nc2cnn(Cc3ccc(F)c4ccccc34)c(=O)c21
InChIInChI=1S/C25H25FN6O/c1-2-3-14-31-23-22(29-25(31)30-13-6-11-27-12-15-30)16-28-32(24(23)33)17-18-9-10-21(26)20-8-5-4-7-19(18)20/h4-5,7-10,16,27H,6,11-15,17H2,1H3
InChIKeyUPAYPXBPFQQOLJ-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.76
Rot. Bonds4

About 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one

3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one (PubChem CID 21098096) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
PubChem CID21098096
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCCNCC2)nc2cnn(Cc3ccc(F)c4ccccc34)c(=O)c21
InChIInChI=1S/C25H25FN6O/c1-2-3-14-31-23-22(29-25(31)30-13-6-11-27-12-15-30)16-28-32(24(23)33)17-18-9-10-21(26)20-8-5-4-7-19(18)20/h4-5,7-10,16,27H,6,11-15,17H2,1H3
InChIKeyUPAYPXBPFQQOLJ-UHFFFAOYSA-N
XLogP2.76
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one (CID 21098096) is 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N2CCCNCC2)nc2cnn(Cc3ccc(F)c4ccccc34)c(=O)c21.
What is the InChIKey of 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The InChIKey is UPAYPXBPFQQOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-2-3-14-31-23-22(29-25(31)30-13-6-11-27-12-15-30)16-28-32(24(23)33)17-18-9-10-21(26)20-8-5-4-7-19(18)20/h4-5,7-10,16,27H,6,11-15,17H2,1H3.
What are the key properties of 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one has a molecular weight of 444.51 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 21098096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).