1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane

C13H19FIN2- — CID 168949910

IUPAC1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane
SMILESC[I-]N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C13H19FIN2/c1-15-17-8-2-7-16(9-10-17)11-12-3-5-13(14)6-4-12/h3-6H,2,7-11H2,1H3/q-1
InChIKeyFMDMGXDNADQOBK-UHFFFAOYSA-N
MW349.21 g/mol
LogP-1.03
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane

1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane (PubChem CID 168949910) has the molecular formula C13H19FIN2- and a molecular weight of 349.21 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane
PubChem CID168949910
Molecular FormulaC13H19FIN2-
Molecular Weight349.21 g/mol
Exact Mass349.06
IUPAC Name1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane
SMILESC[I-]N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C13H19FIN2/c1-15-17-8-2-7-16(9-10-17)11-12-3-5-13(14)6-4-12/h3-6H,2,7-11H2,1H3/q-1
InChIKeyFMDMGXDNADQOBK-UHFFFAOYSA-N
XLogP-1.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 881940
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol
CID 110932473
3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile
CID 51075570
5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole
CID 56895741
3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid
CID 82323016
N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine
CID 56901818
1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 78845397
3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane
CID 97370656
(4-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724346

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane (CID 168949910) is 1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane is C[I-]N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane?
The InChIKey is FMDMGXDNADQOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FIN2/c1-15-17-8-2-7-16(9-10-17)11-12-3-5-13(14)6-4-12/h3-6H,2,7-11H2,1H3/q-1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane?
1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane has a molecular weight of 349.21 g/mol, XLogP of -1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane is sourced from PubChem (CID 168949910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).