4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid

C21H23N3O5 — CID 145066683

IUPAC4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
SMILESCNC(=O)N1N=C(c2ccc(C(=O)O)cc2)c2cc(OC)c(OC)cc2C[C@H]1C
InChIInChI=1S/C21H23N3O5/c1-12-9-15-10-17(28-3)18(29-4)11-16(15)19(23-24(12)21(27)22-2)13-5-7-14(8-6-13)20(25)26/h5-8,10-12H,9H2,1-4H3,(H,22,27)(H,25,26)/t12-/m1/s1
InChIKeyNGVUPNBSAFCDLX-GFCCVEGCSA-N
MW397.43 g/mol
LogP2.74
Rot. Bonds4

About 4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid

4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid (PubChem CID 145066683) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
PubChem CID145066683
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
SMILESCNC(=O)N1N=C(c2ccc(C(=O)O)cc2)c2cc(OC)c(OC)cc2C[C@H]1C
InChIInChI=1S/C21H23N3O5/c1-12-9-15-10-17(28-3)18(29-4)11-16(15)19(23-24(12)21(27)22-2)13-5-7-14(8-6-13)20(25)26/h5-8,10-12H,9H2,1-4H3,(H,22,27)(H,25,26)/t12-/m1/s1
InChIKeyNGVUPNBSAFCDLX-GFCCVEGCSA-N
XLogP2.74
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066603
1-[4-(cyclopropylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066630
(4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066579
1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066596
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-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582238
1-[4-(3-fluoro-5-methylphenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237305
7,8-dimethoxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293607
7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066585
7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73294171
1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066582

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid?
The IUPAC name of 4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid (CID 145066683) is 4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid?
The canonical SMILES for 4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid is CNC(=O)N1N=C(c2ccc(C(=O)O)cc2)c2cc(OC)c(OC)cc2C[C@H]1C.
What is the InChIKey of 4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid?
The InChIKey is NGVUPNBSAFCDLX-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-12-9-15-10-17(28-3)18(29-4)11-16(15)19(23-24(12)21(27)22-2)13-5-7-14(8-6-13)20(25)26/h5-8,10-12H,9H2,1-4H3,(H,22,27)(H,25,26)/t12-/m1/s1.
What are the key properties of 4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid?
4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid has a molecular weight of 397.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid is sourced from PubChem (CID 145066683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).