(5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide

C28H33N3O — CID 40527864

IUPAC(5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2Cc3ccccc3N(CCCN(C)C)c3ccccc32)c1C
InChIInChI=1S/C28H33N3O/c1-20-11-9-14-25(21(20)2)29-28(32)24-19-22-12-5-7-15-26(22)31(18-10-17-30(3)4)27-16-8-6-13-23(24)27/h5-9,11-16,24H,10,17-19H2,1-4H3,(H,29,32)/t24-/m0/s1
InChIKeyZOVPLOJFYGTIOU-DEOSSOPVSA-N
MW427.59 g/mol
LogP5.67
Rot. Bonds6

About (5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide

(5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide (PubChem CID 40527864) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is (5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide.

Molecular Properties

Compound Name(5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
PubChem CID40527864
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name(5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2Cc3ccccc3N(CCCN(C)C)c3ccccc32)c1C
InChIInChI=1S/C28H33N3O/c1-20-11-9-14-25(21(20)2)29-28(32)24-19-22-12-5-7-15-26(22)31(18-10-17-30(3)4)27-16-8-6-13-23(24)27/h5-9,11-16,24H,10,17-19H2,1-4H3,(H,29,32)/t24-/m0/s1
InChIKeyZOVPLOJFYGTIOU-DEOSSOPVSA-N
XLogP5.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide with MolForge

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Related Compounds

(5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40526895
[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone
CID 4568043
3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate
CID 40527436
1-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydroquinoline-4-carboxamide
CID 110703022
ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate
CID 54332767
11-methyl-N-(4-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 4197491
(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 67276536
N-(2,3-dimethylphenyl)-2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]acetamide
CID 17467252
(5R)-N-(4-chlorophenyl)-11-methyl-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40527090
2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
CID 86624981
N-(2-carbamoylphenyl)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxamide
CID 110703065
N-(2,3-dimethylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 123680742

Frequently Asked Questions

What is the IUPAC name of (5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide?
The IUPAC name of (5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide (CID 40527864) is (5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide.
What is the SMILES notation for (5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide?
The canonical SMILES for (5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide is Cc1cccc(NC(=O)[C@H]2Cc3ccccc3N(CCCN(C)C)c3ccccc32)c1C.
What is the InChIKey of (5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide?
The InChIKey is ZOVPLOJFYGTIOU-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N3O/c1-20-11-9-14-25(21(20)2)29-28(32)24-19-22-12-5-7-15-26(22)31(18-10-17-30(3)4)27-16-8-6-13-23(24)27/h5-9,11-16,24H,10,17-19H2,1-4H3,(H,29,32)/t24-/m0/s1.
What are the key properties of (5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide?
(5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide has a molecular weight of 427.59 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide is sourced from PubChem (CID 40527864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).