1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C25H23N3O4S — CID 145226692

IUPAC1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1CCc2cc(OC)c(OC)cc2C(c2ccc(S(=O)C3=CC=C=C=C3)cc2)=N1
InChIInChI=1S/C25H23N3O4S/c1-26-25(29)28-14-13-18-15-22(31-2)23(32-3)16-21(18)24(27-28)17-9-11-20(12-10-17)33(30)19-7-5-4-6-8-19/h5,7-12,15-16H,13-14H2,1-3H3,(H,26,29)
InChIKeyCJKCZTIPYHYAAT-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.53
Rot. Bonds5

About 1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 145226692) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID145226692
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1CCc2cc(OC)c(OC)cc2C(c2ccc(S(=O)C3=CC=C=C=C3)cc2)=N1
InChIInChI=1S/C25H23N3O4S/c1-26-25(29)28-14-13-18-15-22(31-2)23(32-3)16-21(18)24(27-28)17-9-11-20(12-10-17)33(30)19-7-5-4-6-8-19/h5,7-12,15-16H,13-14H2,1-3H3,(H,26,29)
InChIKeyCJKCZTIPYHYAAT-UHFFFAOYSA-N
XLogP3.53
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 144760655
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-(2-methylsulfinylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 126706433
1-[4-(4,4-difluoropiperidin-1-yl)phenyl]-6-fluoro-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 144901915
(4S)-1-(4-amino-3-methylphenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829051
1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 126706408
(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
1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 144572712
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-(2-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237517
7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582238

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 145226692) is 1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1CCc2cc(OC)c(OC)cc2C(c2ccc(S(=O)C3=CC=C=C=C3)cc2)=N1.
What is the InChIKey of 1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is CJKCZTIPYHYAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-26-25(29)28-14-13-18-15-22(31-2)23(32-3)16-21(18)24(27-28)17-9-11-20(12-10-17)33(30)19-7-5-4-6-8-19/h5,7-12,15-16H,13-14H2,1-3H3,(H,26,29).
What are the key properties of 1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 145226692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).