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

C26H27FN4O3 — CID 86582236

IUPAC1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(Nc3ccccc3F)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C26H27FN4O3/c1-16-13-18-14-23(33-3)24(34-4)15-20(18)25(30-31(16)26(32)28-2)17-9-11-19(12-10-17)29-22-8-6-5-7-21(22)27/h5-12,14-16,29H,13H2,1-4H3,(H,28,32)
InChIKeyOHSJIYRASPLIPR-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.92
Rot. Bonds5

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

1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 86582236) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID86582236
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(Nc3ccccc3F)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C26H27FN4O3/c1-16-13-18-14-23(33-3)24(34-4)15-20(18)25(30-31(16)26(32)28-2)17-9-11-19(12-10-17)29-22-8-6-5-7-21(22)27/h5-12,14-16,29H,13H2,1-4H3,(H,28,32)
InChIKeyOHSJIYRASPLIPR-UHFFFAOYSA-N
XLogP4.92
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide with MolForge

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Related Compounds

7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582704
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293792
7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582238
1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237552
1-[4-(3-fluoro-5-methylphenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237305
(4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145226670
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237517
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylsulfinylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 126706433
1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066600
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86581348
(4S)-1-(4-amino-3-methylphenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829051
7,8-dimethoxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293607

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 86582236) is 1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(Nc3ccccc3F)cc2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is OHSJIYRASPLIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-16-13-18-14-23(33-3)24(34-4)15-20(18)25(30-31(16)26(32)28-2)17-9-11-19(12-10-17)29-22-8-6-5-7-21(22)27/h5-12,14-16,29H,13H2,1-4H3,(H,28,32).
What are the key properties of 1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 86582236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).