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

C27H26FN3O2S — CID 53109561

IUPAC2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSC2=Nc3cc(C)c(C)cc3N=C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C27H26FN3O2S/c1-17-11-24-25(12-18(17)2)31-27(14-23(30-24)20-7-9-21(28)10-8-20)34-16-26(32)29-15-19-5-4-6-22(13-19)33-3/h4-13H,14-16H2,1-3H3,(H,29,32)
InChIKeyZRHSXSGRMLJBOR-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.06
Rot. Bonds6

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

2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 53109561) has the molecular formula C27H26FN3O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID53109561
Molecular FormulaC27H26FN3O2S
Molecular Weight475.59 g/mol
Exact Mass475.17
IUPAC Name2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSC2=Nc3cc(C)c(C)cc3N=C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C27H26FN3O2S/c1-17-11-24-25(12-18(17)2)31-27(14-23(30-24)20-7-9-21(28)10-8-20)34-16-26(32)29-15-19-5-4-6-22(13-19)33-3/h4-13H,14-16H2,1-3H3,(H,29,32)
InChIKeyZRHSXSGRMLJBOR-UHFFFAOYSA-N
XLogP6.06
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109627
N-(2,5-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109544
2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 53043566
N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109459
N-(4-methoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109620
2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53035831
N-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088869
2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109641
2-[[2-(4-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 53089001
N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109520
3-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 43030428
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 134021325

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 53109561) is 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CSC2=Nc3cc(C)c(C)cc3N=C(c3ccc(F)cc3)C2)c1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is ZRHSXSGRMLJBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2S/c1-17-11-24-25(12-18(17)2)31-27(14-23(30-24)20-7-9-21(28)10-8-20)34-16-26(32)29-15-19-5-4-6-22(13-19)33-3/h4-13H,14-16H2,1-3H3,(H,29,32).
What are the key properties of 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 475.59 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 53109561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).