2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate

C30H23N3O4 — CID 143232791

IUPAC2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate
SMILESN#CN1c2ccccc2CC(OC(=O)c2ccccc2C(=O)ONCc2ccccc2)c2ccccc21
InChIInChI=1S/C30H23N3O4/c31-20-33-26-16-8-4-12-22(26)18-28(25-15-7-9-17-27(25)33)36-29(34)23-13-5-6-14-24(23)30(35)37-32-19-21-10-2-1-3-11-21/h1-17,28,32H,18-19H2
InChIKeyMLVVLMOBDCPIAY-UHFFFAOYSA-N
MW489.53 g/mol
LogP5.62
Rot. Bonds6

About 2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate

2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate (PubChem CID 143232791) has the molecular formula C30H23N3O4 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate
PubChem CID143232791
Molecular FormulaC30H23N3O4
Molecular Weight489.53 g/mol
Exact Mass489.17
IUPAC Name2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate
SMILESN#CN1c2ccccc2CC(OC(=O)c2ccccc2C(=O)ONCc2ccccc2)c2ccccc21
InChIInChI=1S/C30H23N3O4/c31-20-33-26-16-8-4-12-22(26)18-28(25-15-7-9-17-27(25)33)36-29(34)23-13-5-6-14-24(23)30(35)37-32-19-21-10-2-1-3-11-21/h1-17,28,32H,18-19H2
InChIKeyMLVVLMOBDCPIAY-UHFFFAOYSA-N
XLogP5.62
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate
CID 163750392
(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 2-chlorobenzoate
CID 10222152
(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate
CID 10221863
[(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate
CID 54596185
5-ethoxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 2847675
(4aS,5R)-N-benzyl-3-(2-cyanophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118693
(4aR,5R)-N-benzyl-3-(2-cyanophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623468
methyl 2-(4-phenylmethoxypiperidin-1-yl)benzoate
CID 139942928
N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64891483
(2S)-1-N-benzyl-2,3-dihydroindole-1,2-dicarboxamide
CID 41429200
4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile
CID 49463146
benzyl 2-[cyano(trimethylsilyloxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 71064221

Frequently Asked Questions

What is the IUPAC name of 2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate (CID 143232791) is 2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate is N#CN1c2ccccc2CC(OC(=O)c2ccccc2C(=O)ONCc2ccccc2)c2ccccc21.
What is the InChIKey of 2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate?
The InChIKey is MLVVLMOBDCPIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O4/c31-20-33-26-16-8-4-12-22(26)18-28(25-15-7-9-17-27(25)33)36-29(34)23-13-5-6-14-24(23)30(35)37-32-19-21-10-2-1-3-11-21/h1-17,28,32H,18-19H2.
What are the key properties of 2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate?
2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate has a molecular weight of 489.53 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 143232791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).