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

C23H25N5O4 — CID 145066579

IUPAC(4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(C(=O)NCC#N)cc2)c2cc(OC)c(OC)cc2C[C@H]1C
InChIInChI=1S/C23H25N5O4/c1-14-11-17-12-19(31-3)20(32-4)13-18(17)21(27-28(14)23(30)25-2)15-5-7-16(8-6-15)22(29)26-10-9-24/h5-8,12-14H,10-11H2,1-4H3,(H,25,30)(H,26,29)/t14-/m1/s1
InChIKeyAUZKSQVEKBZKTE-CQSZACIVSA-N
MW435.48 g/mol
LogP2.30
Rot. Bonds5

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

(4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 145066579) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is (4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID145066579
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name(4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(C(=O)NCC#N)cc2)c2cc(OC)c(OC)cc2C[C@H]1C
InChIInChI=1S/C23H25N5O4/c1-14-11-17-12-19(31-3)20(32-4)13-18(17)21(27-28(14)23(30)25-2)15-5-7-16(8-6-15)22(29)26-10-9-24/h5-8,12-14H,10-11H2,1-4H3,(H,25,30)(H,26,29)/t14-/m1/s1
InChIKeyAUZKSQVEKBZKTE-CQSZACIVSA-N
XLogP2.30
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066636
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-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066585
(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
1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066600
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
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
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 (4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of (4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 145066579) is (4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for (4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for (4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(C(=O)NCC#N)cc2)c2cc(OC)c(OC)cc2C[C@H]1C.
What is the InChIKey of (4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is AUZKSQVEKBZKTE-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-14-11-17-12-19(31-3)20(32-4)13-18(17)21(27-28(14)23(30)25-2)15-5-7-16(8-6-15)22(29)26-10-9-24/h5-8,12-14H,10-11H2,1-4H3,(H,25,30)(H,26,29)/t14-/m1/s1.
What are the key properties of (4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
(4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 145066579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).