4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid

C19H23NO6 — CID 158886662

IUPAC4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid
SMILESCOc1cc2c(cc1OCCCC(=O)O)CC(=O)[C@@H]1CCCCN1C2=O
InChIInChI=1S/C19H23NO6/c1-25-16-11-13-12(10-17(16)26-8-4-6-18(22)23)9-15(21)14-5-2-3-7-20(14)19(13)24/h10-11,14H,2-9H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyPWEKPTLIZKWJJE-AWEZNQCLSA-N
MW361.39 g/mol
LogP2.06
Rot. Bonds6

About 4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid

4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid (PubChem CID 158886662) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid
PubChem CID158886662
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid
SMILESCOc1cc2c(cc1OCCCC(=O)O)CC(=O)[C@@H]1CCCCN1C2=O
InChIInChI=1S/C19H23NO6/c1-25-16-11-13-12(10-17(16)26-8-4-6-18(22)23)9-15(21)14-5-2-3-7-20(14)19(13)24/h10-11,14H,2-9H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyPWEKPTLIZKWJJE-AWEZNQCLSA-N
XLogP2.06
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid with MolForge

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Related Compounds

(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione
CID 158156801
4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid
CID 166125815
(6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid
CID 162177215
4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid
CID 10020865
4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid
CID 10338886
4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
CID 142617347
3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione
CID 152917183
4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid
CID 57458788
3-[5-[(5-carboxy-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 172786597
5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid
CID 101111493
4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
CID 118055478
(6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 135351136

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid?
The IUPAC name of 4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid (CID 158886662) is 4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid is COc1cc2c(cc1OCCCC(=O)O)CC(=O)[C@@H]1CCCCN1C2=O.
What is the InChIKey of 4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid?
The InChIKey is PWEKPTLIZKWJJE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23NO6/c1-25-16-11-13-12(10-17(16)26-8-4-6-18(22)23)9-15(21)14-5-2-3-7-20(14)19(13)24/h10-11,14H,2-9H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of 4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid?
4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid has a molecular weight of 361.39 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid is sourced from PubChem (CID 158886662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).