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

C27H25FN2O4S — CID 1173768

IUPAC5-(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
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)c3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1OC
InChIInChI=1S/C27H25FN2O4S/c1-33-21-12-9-17(13-22(21)34-2)26-25-19-5-3-4-6-23(19)35-27(25)30(24(32)14-29-26)15-20(31)16-7-10-18(28)11-8-16/h7-13H,3-6,14-15H2,1-2H3
InChIKeyZWJSXHHKJJXSGX-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.85
Rot. Bonds6

About 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

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 (PubChem CID 1173768) has the molecular formula C27H25FN2O4S and a molecular weight of 492.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID1173768
Molecular FormulaC27H25FN2O4S
Molecular Weight492.57 g/mol
Exact Mass492.15
IUPAC Name5-(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
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)c3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1OC
InChIInChI=1S/C27H25FN2O4S/c1-33-21-12-9-17(13-22(21)34-2)26-25-19-5-3-4-6-23(19)35-27(25)30(24(32)14-29-26)15-20(31)16-7-10-18(28)11-8-16/h7-13H,3-6,14-15H2,1-2H3
InChIKeyZWJSXHHKJJXSGX-UHFFFAOYSA-N
XLogP4.85
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2=NCC(=O)N(CC(=O)c3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1OC.
What is the InChIKey of 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?
The InChIKey is ZWJSXHHKJJXSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4S/c1-33-21-12-9-17(13-22(21)34-2)26-25-19-5-3-4-6-23(19)35-27(25)30(24(32)14-29-26)15-20(31)16-7-10-18(28)11-8-16/h7-13H,3-6,14-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 492.57 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1173768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).