3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

C20H23FN2OS — CID 131901667

IUPAC3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C20H23FN2OS/c21-20-7-2-1-6-18(20)14-22-8-4-9-23(11-10-22)15-19-13-17(16-25-19)5-3-12-24/h1-2,6-7,13,16,24H,4,8-12,14-15H2
InChIKeyHNVJKPMGWHSMNB-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.94
Rot. Bonds4

About 3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 131901667) has the molecular formula C20H23FN2OS and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID131901667
Molecular FormulaC20H23FN2OS
Molecular Weight358.48 g/mol
Exact Mass358.15
IUPAC Name3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C20H23FN2OS/c21-20-7-2-1-6-18(20)14-22-8-4-9-23(11-10-22)15-19-13-17(16-25-19)5-3-12-24/h1-2,6-7,13,16,24H,4,8-12,14-15H2
InChIKeyHNVJKPMGWHSMNB-UHFFFAOYSA-N
XLogP2.94
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 131901667) is 3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(CN2CCCN(Cc3ccccc3F)CC2)c1.
What is the InChIKey of 3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is HNVJKPMGWHSMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2OS/c21-20-7-2-1-6-18(20)14-22-8-4-9-23(11-10-22)15-19-13-17(16-25-19)5-3-12-24/h1-2,6-7,13,16,24H,4,8-12,14-15H2.
What are the key properties of 3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 358.48 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 131901667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).