(5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone

C16H16FIN4O — CID 86905086

IUPAC(5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1cc(F)ccc1I)N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C16H16FIN4O/c17-12-4-5-14(18)13(11-12)16(23)22-8-2-7-21(9-10-22)15-3-1-6-19-20-15/h1,3-6,11H,2,7-10H2
InChIKeyPIVBVKCXHOXULT-UHFFFAOYSA-N
MW426.23 g/mol
LogP2.57
Rot. Bonds2

About (5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone

(5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone (PubChem CID 86905086) has the molecular formula C16H16FIN4O and a molecular weight of 426.23 g/mol. Its IUPAC name is (5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
PubChem CID86905086
Molecular FormulaC16H16FIN4O
Molecular Weight426.23 g/mol
Exact Mass426.04
IUPAC Name(5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1cc(F)ccc1I)N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C16H16FIN4O/c17-12-4-5-14(18)13(11-12)16(23)22-8-2-7-21(9-10-22)15-3-1-6-19-20-15/h1,3-6,11H,2,7-10H2
InChIKeyPIVBVKCXHOXULT-UHFFFAOYSA-N
XLogP2.57
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86877196
aziridin-1-yl-(5-fluoro-2-iodophenyl)methanone
CID 130874927
(4-fluorophenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060430
(5-phenyl-1H-pyrazol-4-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
CID 154747999
(2-bromophenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060383
(4-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030189
(2-phenoxyphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060375
2-(3-fluorophenoxy)-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060436
(1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
CID 86945380
[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 167866377
(2,6-dimethoxyphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060283
(4-methylphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060278

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone (CID 86905086) is (5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone is O=C(c1cc(F)ccc1I)N1CCCN(c2cccnn2)CC1.
What is the InChIKey of (5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is PIVBVKCXHOXULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FIN4O/c17-12-4-5-14(18)13(11-12)16(23)22-8-2-7-21(9-10-22)15-3-1-6-19-20-15/h1,3-6,11H,2,7-10H2.
What are the key properties of (5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone?
(5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 426.23 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 86905086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).