1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine

C22H23ClFN3OS — CID 71016681

IUPAC1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine
SMILESCCOc1cc2c(cc1F)C(c1ccccc1Cl)=NC(=C(C)N(C)C)C(SC)=N2
InChIInChI=1S/C22H23ClFN3OS/c1-6-28-19-12-18-15(11-17(19)24)21(14-9-7-8-10-16(14)23)26-20(13(2)27(3)4)22(25-18)29-5/h7-12H,6H2,1-5H3
InChIKeyVPJNZZPBVSIGJY-UHFFFAOYSA-N
MW431.96 g/mol
LogP5.91
Rot. Bonds4

About 1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine

1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine (PubChem CID 71016681) has the molecular formula C22H23ClFN3OS and a molecular weight of 431.96 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine
PubChem CID71016681
Molecular FormulaC22H23ClFN3OS
Molecular Weight431.96 g/mol
Exact Mass431.12
IUPAC Name1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine
SMILESCCOc1cc2c(cc1F)C(c1ccccc1Cl)=NC(=C(C)N(C)C)C(SC)=N2
InChIInChI=1S/C22H23ClFN3OS/c1-6-28-19-12-18-15(11-17(19)24)21(14-9-7-8-10-16(14)23)26-20(13(2)27(3)4)22(25-18)29-5/h7-12H,6H2,1-5H3
InChIKeyVPJNZZPBVSIGJY-UHFFFAOYSA-N
XLogP5.91
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.96
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine?
The IUPAC name of 1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine (CID 71016681) is 1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine?
The canonical SMILES for 1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine is CCOc1cc2c(cc1F)C(c1ccccc1Cl)=NC(=C(C)N(C)C)C(SC)=N2.
What is the InChIKey of 1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine?
The InChIKey is VPJNZZPBVSIGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3OS/c1-6-28-19-12-18-15(11-17(19)24)21(14-9-7-8-10-16(14)23)26-20(13(2)27(3)4)22(25-18)29-5/h7-12H,6H2,1-5H3.
What are the key properties of 1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine?
1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine has a molecular weight of 431.96 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine is sourced from PubChem (CID 71016681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).