1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol

C23H23F4N3O3S — CID 86298921

IUPAC1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(N2CCCN(CCC(O)c3csc4ccc(F)cc34)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C23H23F4N3O3S/c24-15-2-5-22-17(12-15)18(14-34-22)21(31)6-9-28-7-1-8-29(11-10-28)20-4-3-16(30(32)33)13-19(20)23(25,26)27/h2-5,12-14,21,31H,1,6-11H2
InChIKeyBAKJGYWQYCSJCL-UHFFFAOYSA-N
MW497.51 g/mol
LogP5.60
Rot. Bonds6

About 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol

1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol (PubChem CID 86298921) has the molecular formula C23H23F4N3O3S and a molecular weight of 497.51 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol
PubChem CID86298921
Molecular FormulaC23H23F4N3O3S
Molecular Weight497.51 g/mol
Exact Mass497.14
IUPAC Name1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(N2CCCN(CCC(O)c3csc4ccc(F)cc34)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C23H23F4N3O3S/c24-15-2-5-22-17(12-15)18(14-34-22)21(31)6-9-28-7-1-8-29(11-10-28)20-4-3-16(30(32)33)13-19(20)23(25,26)27/h2-5,12-14,21,31H,1,6-11H2
InChIKeyBAKJGYWQYCSJCL-UHFFFAOYSA-N
XLogP5.60
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 71591300
3-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
CID 11090981
1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride
CID 86298988
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol
CID 67083326
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133334832
1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
CID 55986853
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol (CID 86298921) is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol is O=[N+]([O-])c1ccc(N2CCCN(CCC(O)c3csc4ccc(F)cc34)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol?
The InChIKey is BAKJGYWQYCSJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O3S/c24-15-2-5-22-17(12-15)18(14-34-22)21(31)6-9-28-7-1-8-29(11-10-28)20-4-3-16(30(32)33)13-19(20)23(25,26)27/h2-5,12-14,21,31H,1,6-11H2.
What are the key properties of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol?
1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol has a molecular weight of 497.51 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol is sourced from PubChem (CID 86298921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).