5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

C25H23FN2OS — CID 20956302

IUPAC5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCc1ccc(CN2C(=O)CN=C(c3ccc(F)cc3)c3c2sc2c3CCCC2)cc1
InChIInChI=1S/C25H23FN2OS/c1-16-6-8-17(9-7-16)15-28-22(29)14-27-24(18-10-12-19(26)13-11-18)23-20-4-2-3-5-21(20)30-25(23)28/h6-13H,2-5,14-15H2,1H3
InChIKeyWZRFTXSRSJPFDG-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.46
Rot. Bonds3

About 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 20956302) has the molecular formula C25H23FN2OS and a molecular weight of 418.54 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID20956302
Molecular FormulaC25H23FN2OS
Molecular Weight418.54 g/mol
Exact Mass418.15
IUPAC Name5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCc1ccc(CN2C(=O)CN=C(c3ccc(F)cc3)c3c2sc2c3CCCC2)cc1
InChIInChI=1S/C25H23FN2OS/c1-16-6-8-17(9-7-16)15-28-22(29)14-27-24(18-10-12-19(26)13-11-18)23-20-4-2-3-5-21(20)30-25(23)28/h6-13H,2-5,14-15H2,1H3
InChIKeyWZRFTXSRSJPFDG-UHFFFAOYSA-N
XLogP5.46
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 20956302) is 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is Cc1ccc(CN2C(=O)CN=C(c3ccc(F)cc3)c3c2sc2c3CCCC2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is WZRFTXSRSJPFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2OS/c1-16-6-8-17(9-7-16)15-28-22(29)14-27-24(18-10-12-19(26)13-11-18)23-20-4-2-3-5-21(20)30-25(23)28/h6-13H,2-5,14-15H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 418.54 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 20956302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).