[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate

C24H22N2O3 — CID 23944113

IUPAC[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1)C(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C24H22N2O3/c1-2-22(29-24(28)19-10-7-15-25-16-19)23(27)26-20-11-5-3-8-17(20)13-14-18-9-4-6-12-21(18)26/h3-12,15-16,22H,2,13-14H2,1H3
InChIKeyMAMTZPSWJGVICW-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.48
Rot. Bonds4

About [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate

[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate (PubChem CID 23944113) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate
PubChem CID23944113
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1)C(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C24H22N2O3/c1-2-22(29-24(28)19-10-7-15-25-16-19)23(27)26-20-11-5-3-8-17(20)13-14-18-9-4-6-12-21(18)26/h3-12,15-16,22H,2,13-14H2,1H3
InChIKeyMAMTZPSWJGVICW-UHFFFAOYSA-N
XLogP4.48
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23744902
[1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23916381
[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate
CID 23888136
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413223
ethane;5-methylhexan-3-yl pyridine-3-carboxylate
CID 153333067
[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23944097
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23860348
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
[(1R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-1-phenylethyl] acetate
CID 7282772
[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23916380
[(2S)-1-pyrazol-1-ylpropan-2-yl] pyridine-3-carboxylate
CID 97088036
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7889723

Frequently Asked Questions

What is the IUPAC name of [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate (CID 23944113) is [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate is CCC(OC(=O)c1cccnc1)C(=O)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate?
The InChIKey is MAMTZPSWJGVICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-2-22(29-24(28)19-10-7-15-25-16-19)23(27)26-20-11-5-3-8-17(20)13-14-18-9-4-6-12-21(18)26/h3-12,15-16,22H,2,13-14H2,1H3.
What are the key properties of [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate?
[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 23944113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).