1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone

C38H39F3N2O6 — CID 71073188

IUPAC1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(CC(=O)N2c3cccc(O)c3NC(CC(C)(C)CO)=C(C)C2c2ccc(OCc3ccc(F)c(F)c3)cc2F)c1
InChIInChI=1S/C38H39F3N2O6/c1-22-31(19-38(2,3)21-44)42-36-32(7-6-8-33(36)45)43(35(46)17-24-16-25(47-4)11-14-34(24)48-5)37(22)27-12-10-26(18-29(27)40)49-20-23-9-13-28(39)30(41)15-23/h6-16,18,37,42,44-45H,17,19-21H2,1-5H3
InChIKeyFJMDENDHGQBYST-UHFFFAOYSA-N
MW676.73 g/mol
LogP7.83
Rot. Bonds11

About 1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone

1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone (PubChem CID 71073188) has the molecular formula C38H39F3N2O6 and a molecular weight of 676.73 g/mol. Its IUPAC name is 1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
PubChem CID71073188
Molecular FormulaC38H39F3N2O6
Molecular Weight676.73 g/mol
Exact Mass676.28
IUPAC Name1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(CC(=O)N2c3cccc(O)c3NC(CC(C)(C)CO)=C(C)C2c2ccc(OCc3ccc(F)c(F)c3)cc2F)c1
InChIInChI=1S/C38H39F3N2O6/c1-22-31(19-38(2,3)21-44)42-36-32(7-6-8-33(36)45)43(35(46)17-24-16-25(47-4)11-14-34(24)48-5)37(22)27-12-10-26(18-29(27)40)49-20-23-9-13-28(39)30(41)15-23/h6-16,18,37,42,44-45H,17,19-21H2,1-5H3
InChIKeyFJMDENDHGQBYST-UHFFFAOYSA-N
XLogP7.83
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.73
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone (CID 71073188) is 1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone is COc1ccc(OC)c(CC(=O)N2c3cccc(O)c3NC(CC(C)(C)CO)=C(C)C2c2ccc(OCc3ccc(F)c(F)c3)cc2F)c1.
What is the InChIKey of 1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone?
The InChIKey is FJMDENDHGQBYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N2O6/c1-22-31(19-38(2,3)21-44)42-36-32(7-6-8-33(36)45)43(35(46)17-24-16-25(47-4)11-14-34(24)48-5)37(22)27-12-10-26(18-29(27)40)49-20-23-9-13-28(39)30(41)15-23/h6-16,18,37,42,44-45H,17,19-21H2,1-5H3.
What are the key properties of 1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone?
1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone has a molecular weight of 676.73 g/mol, XLogP of 7.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]-6-hydroxy-4-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 71073188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).