[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone

C19H23FN2O2S — CID 70722396

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)s1
InChIInChI=1S/C19H23FN2O2S/c1-24-14-17-7-8-18(25-17)19(23)22-10-2-9-21(11-12-22)13-15-3-5-16(20)6-4-15/h3-8H,2,9-14H2,1H3
InChIKeyJSIFSFUSMUYYHG-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.38
Rot. Bonds5

About [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (PubChem CID 70722396) has the molecular formula C19H23FN2O2S and a molecular weight of 362.47 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
PubChem CID70722396
Molecular FormulaC19H23FN2O2S
Molecular Weight362.47 g/mol
Exact Mass362.15
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)s1
InChIInChI=1S/C19H23FN2O2S/c1-24-14-17-7-8-18(25-17)19(23)22-10-2-9-21(11-12-22)13-15-3-5-16(20)6-4-15/h3-8H,2,9-14H2,1H3
InChIKeyJSIFSFUSMUYYHG-UHFFFAOYSA-N
XLogP3.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (CID 70722396) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is COCc1ccc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)s1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The InChIKey is JSIFSFUSMUYYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2S/c1-24-14-17-7-8-18(25-17)19(23)22-10-2-9-21(11-12-22)13-15-3-5-16(20)6-4-15/h3-8H,2,9-14H2,1H3.
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone has a molecular weight of 362.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 70722396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).