N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide

C26H24FN3O2S — CID 53109627

IUPACN-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCOc1cccc(C2=Nc3cc(C)c(C)cc3N=C(SCC(=O)Nc3ccc(F)cc3)C2)c1
InChIInChI=1S/C26H24FN3O2S/c1-16-11-23-24(12-17(16)2)30-26(14-22(29-23)18-5-4-6-21(13-18)32-3)33-15-25(31)28-20-9-7-19(27)8-10-20/h4-13H,14-15H2,1-3H3,(H,28,31)
InChIKeyHBCXQAPLAXPWQJ-UHFFFAOYSA-N
MW461.56 g/mol
LogP6.38
Rot. Bonds5

About N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide

N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (PubChem CID 53109627) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
PubChem CID53109627
Molecular FormulaC26H24FN3O2S
Molecular Weight461.56 g/mol
Exact Mass461.16
IUPAC NameN-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCOc1cccc(C2=Nc3cc(C)c(C)cc3N=C(SCC(=O)Nc3ccc(F)cc3)C2)c1
InChIInChI=1S/C26H24FN3O2S/c1-16-11-23-24(12-17(16)2)30-26(14-22(29-23)18-5-4-6-21(13-18)32-3)33-15-25(31)28-20-9-7-19(27)8-10-20/h4-13H,14-15H2,1-3H3,(H,28,31)
InChIKeyHBCXQAPLAXPWQJ-UHFFFAOYSA-N
XLogP6.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109620
2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109641
N-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109645
2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53109561
N-(2,5-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109544
N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109459
2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109521
2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 53043246
2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 53043245
N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53109417
N-(4-fluoro-3-methylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088960
ethyl 4-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate
CID 53109409

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (CID 53109627) is N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is COc1cccc(C2=Nc3cc(C)c(C)cc3N=C(SCC(=O)Nc3ccc(F)cc3)C2)c1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The InChIKey is HBCXQAPLAXPWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-16-11-23-24(12-17(16)2)30-26(14-22(29-23)18-5-4-6-21(13-18)32-3)33-15-25(31)28-20-9-7-19(27)8-10-20/h4-13H,14-15H2,1-3H3,(H,28,31).
What are the key properties of N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide has a molecular weight of 461.56 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53109627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).