4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one

C20H25FN2OS — CID 56880965

IUPAC4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
SMILESCC(C)C1CN(Cc2cccs2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H25FN2OS/c1-15(2)19-14-22(13-18-4-3-11-25-18)10-9-20(24)23(19)12-16-5-7-17(21)8-6-16/h3-8,11,15,19H,9-10,12-14H2,1-2H3
InChIKeyHOPWDGQNZXFOLW-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.15
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one

4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one (PubChem CID 56880965) has the molecular formula C20H25FN2OS and a molecular weight of 360.50 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
PubChem CID56880965
Molecular FormulaC20H25FN2OS
Molecular Weight360.50 g/mol
Exact Mass360.17
IUPAC Name4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
SMILESCC(C)C1CN(Cc2cccs2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H25FN2OS/c1-15(2)19-14-22(13-18-4-3-11-25-18)10-9-20(24)23(19)12-16-5-7-17(21)8-6-16/h3-8,11,15,19H,9-10,12-14H2,1-2H3
InChIKeyHOPWDGQNZXFOLW-UHFFFAOYSA-N
XLogP4.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one (CID 56880965) is 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one is CC(C)C1CN(Cc2cccs2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is HOPWDGQNZXFOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2OS/c1-15(2)19-14-22(13-18-4-3-11-25-18)10-9-20(24)23(19)12-16-5-7-17(21)8-6-16/h3-8,11,15,19H,9-10,12-14H2,1-2H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one?
4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 360.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56880965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).