1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane

C15H16FN3O2S — CID 141080977

IUPAC1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane
SMILESO=[N+]([O-])c1ccc(N2CCCN(c3ccccc3F)CC2)s1
InChIInChI=1S/C15H16FN3O2S/c16-12-4-1-2-5-13(12)17-8-3-9-18(11-10-17)14-6-7-15(22-14)19(20)21/h1-2,4-7H,3,8-11H2
InChIKeyUERZMZURWOPJES-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.51
Rot. Bonds3

About 1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane

1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane (PubChem CID 141080977) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane
PubChem CID141080977
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane
SMILESO=[N+]([O-])c1ccc(N2CCCN(c3ccccc3F)CC2)s1
InChIInChI=1S/C15H16FN3O2S/c16-12-4-1-2-5-13(12)17-8-3-9-18(11-10-17)14-6-7-15(22-14)19(20)21/h1-2,4-7H,3,8-11H2
InChIKeyUERZMZURWOPJES-UHFFFAOYSA-N
XLogP3.51
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5-Nitro-2-thienyl)methyl]azepane
CID 763213
(3-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783812
(4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine
CID 784006
Cambridge id 5269959
CID 785839
Cambridge id 5428554
CID 2846025
1-[(5-Nitro-2-thienyl)methyl]-4-phenyl-piperazine
CID 127040798
1-Methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane
CID 764264
Cambridge id 5261344
CID 2838102
1-(4-Fluorophenyl)-4-[(5-nitro-2-thienyl)methyl]piperazine
CID 2838682
1-(4-Fluorophenyl)-4-(2-thienylmethyl)-1,4-diazepane
CID 56900259
1-(2-Fluorophenyl)-4-(5-nitrothiophen-2-yl)piperazine
CID 69579621
2-Fluoro-2-methyl-1-(5-nitrothiophen-2-yl)-4-phenylpiperazine
CID 141080979

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane?
The IUPAC name of 1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane (CID 141080977) is 1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane?
The canonical SMILES for 1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane is O=[N+]([O-])c1ccc(N2CCCN(c3ccccc3F)CC2)s1.
What is the InChIKey of 1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane?
The InChIKey is UERZMZURWOPJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c16-12-4-1-2-5-13(12)17-8-3-9-18(11-10-17)14-6-7-15(22-14)19(20)21/h1-2,4-7H,3,8-11H2.
What are the key properties of 1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane?
1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane has a molecular weight of 321.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-1,4-diazepane is sourced from PubChem (CID 141080977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).