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

C23H20N2O3 — CID 23744902

IUPAC[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1)C(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C23H20N2O3/c1-16(28-23(27)19-9-6-14-24-15-19)22(26)25-20-10-4-2-7-17(20)12-13-18-8-3-5-11-21(18)25/h2-11,14-16H,12-13H2,1H3
InChIKeyOJFAFXZMWLNOGE-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.09
Rot. Bonds3

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

[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate (PubChem CID 23744902) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
PubChem CID23744902
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1)C(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C23H20N2O3/c1-16(28-23(27)19-9-6-14-24-15-19)22(26)25-20-10-4-2-7-17(20)12-13-18-8-3-5-11-21(18)25/h2-11,14-16H,12-13H2,1H3
InChIKeyOJFAFXZMWLNOGE-UHFFFAOYSA-N
XLogP4.09
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23944113
[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23944097
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7889723
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[(2R)-1-anilino-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413930
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473
(2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 763090
(2R)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 763093
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)pyridine-4-carboxylate
CID 56812902
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 2355110
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413223

Frequently Asked Questions

What is the IUPAC name of [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate (CID 23744902) is [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate is CC(OC(=O)c1cccnc1)C(=O)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate?
The InChIKey is OJFAFXZMWLNOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-16(28-23(27)19-9-6-14-24-15-19)22(26)25-20-10-4-2-7-17(20)12-13-18-8-3-5-11-21(18)25/h2-11,14-16H,12-13H2,1H3.
What are the key properties of [1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate?
[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 4.09, 3 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-oxopropan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 23744902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).