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

C25H23FN2O2S — CID 20956313

IUPAC1-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccccc1C1=NCC(=O)N(Cc2ccc(F)cc2)c2sc3c(c21)CCCC3
InChIInChI=1S/C25H23FN2O2S/c1-30-20-8-4-2-6-18(20)24-23-19-7-3-5-9-21(19)31-25(23)28(22(29)14-27-24)15-16-10-12-17(26)13-11-16/h2,4,6,8,10-13H,3,5,7,9,14-15H2,1H3
InChIKeyNHEYTWRESPLCOW-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.16
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 20956313) has the molecular formula C25H23FN2O2S and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID20956313
Molecular FormulaC25H23FN2O2S
Molecular Weight434.54 g/mol
Exact Mass434.15
IUPAC Name1-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccccc1C1=NCC(=O)N(Cc2ccc(F)cc2)c2sc3c(c21)CCCC3
InChIInChI=1S/C25H23FN2O2S/c1-30-20-8-4-2-6-18(20)24-23-19-7-3-5-9-21(19)31-25(23)28(22(29)14-27-24)15-16-10-12-17(26)13-11-16/h2,4,6,8,10-13H,3,5,7,9,14-15H2,1H3
InChIKeyNHEYTWRESPLCOW-UHFFFAOYSA-N
XLogP5.16
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate
CID 3170616
ethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate
CID 3188032
N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-2,3,6,7,8,9-hexahydro-1H-[1]benzothieno[2,3-e][1,4]diazepin-1-yl]acetamide
CID 3188020
2-[5-(4-Fluorophenyl)-6,7-dimethyl-2-oxo-1H,2H,3H-thieno[2,3-E][1,4]diazepin-1-YL]-N-(4-methoxyphenyl)acetamide
CID 20956276
N-(2,4-difluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-2,3,7,8-tetrahydrocyclopenta[4,5]thieno[2,3-e][1,4]diazepin-1(6H)-yl]acetamide
CID 20956290
N-(4-Fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-1H,2H,3H-thieno[2,3-E][1,4]diazepin-1-YL]acetamide
CID 46344487
N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide
CID 50794337
5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169735
1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 1173704
5-(4-fluorophenyl)-1-[2-(3-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173745
1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173767
5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173768

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 20956313) is 1-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is COc1ccccc1C1=NCC(=O)N(Cc2ccc(F)cc2)c2sc3c(c21)CCCC3.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is NHEYTWRESPLCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2S/c1-30-20-8-4-2-6-18(20)24-23-19-7-3-5-9-21(19)31-25(23)28(22(29)14-27-24)15-16-10-12-17(26)13-11-16/h2,4,6,8,10-13H,3,5,7,9,14-15H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
1-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 434.54 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 20956313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).