1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C26H25F2N3O3 — CID 118237552

IUPAC1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3ccc(F)cc3)c(F)c2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C26H25F2N3O3/c1-15-11-18-13-23(33-3)24(34-4)14-21(18)25(30-31(15)26(32)29-2)17-7-10-20(22(28)12-17)16-5-8-19(27)9-6-16/h5-10,12-15H,11H2,1-4H3,(H,29,32)
InChIKeyVBGTYXUTZGBQNC-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.99
Rot. Bonds4

About 1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 118237552) has the molecular formula C26H25F2N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID118237552
Molecular FormulaC26H25F2N3O3
Molecular Weight465.50 g/mol
Exact Mass465.19
IUPAC Name1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3ccc(F)cc3)c(F)c2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C26H25F2N3O3/c1-15-11-18-13-23(33-3)24(34-4)14-21(18)25(30-31(15)26(32)29-2)17-7-10-20(22(28)12-17)16-5-8-19(27)9-6-16/h5-10,12-15H,11H2,1-4H3,(H,29,32)
InChIKeyVBGTYXUTZGBQNC-UHFFFAOYSA-N
XLogP4.99
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 118237552) is 1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(-c3ccc(F)cc3)c(F)c2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is VBGTYXUTZGBQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-15-11-18-13-23(33-3)24(34-4)14-21(18)25(30-31(15)26(32)29-2)17-7-10-20(22(28)12-17)16-5-8-19(27)9-6-16/h5-10,12-15H,11H2,1-4H3,(H,29,32).
What are the key properties of 1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 118237552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).