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

C27H36N4O4 — CID 145066585

IUPAC7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(C(=O)NC(C)CC(C)C)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C27H36N4O4/c1-16(2)12-17(3)29-26(32)20-10-8-19(9-11-20)25-22-15-24(35-7)23(34-6)14-21(22)13-18(4)31(30-25)27(33)28-5/h8-11,14-18H,12-13H2,1-7H3,(H,28,33)(H,29,32)
InChIKeyWBYMVYRYYXTLEF-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.21
Rot. Bonds7

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

7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 145066585) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID145066585
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(C(=O)NC(C)CC(C)C)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C27H36N4O4/c1-16(2)12-17(3)29-26(32)20-10-8-19(9-11-20)25-22-15-24(35-7)23(34-6)14-21(22)13-18(4)31(30-25)27(33)28-5/h8-11,14-18H,12-13H2,1-7H3,(H,28,33)(H,29,32)
InChIKeyWBYMVYRYYXTLEF-UHFFFAOYSA-N
XLogP4.21
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066683
4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066603
(4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066579
1-[4-(cyclopropylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066630
7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066636
1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066596
(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066658
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293792
(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-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 123888539
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

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 145066585) is 7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(C(=O)NC(C)CC(C)C)cc2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is WBYMVYRYYXTLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-16(2)12-17(3)29-26(32)20-10-8-19(9-11-20)25-22-15-24(35-7)23(34-6)14-21(22)13-18(4)31(30-25)27(33)28-5/h8-11,14-18H,12-13H2,1-7H3,(H,28,33)(H,29,32).
What are the key properties of 7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 145066585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).