1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane

C36H44N2O2 — CID 162143843

IUPAC1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane
SMILESCC.CC.O=C1CCc2cccc3c2N1C1CCCCC31.O=C1c2ccccc2C2CCc3ccccc3CN12
InChIInChI=1S/C17H15NO.C15H17NO.2C2H6/c19-17-15-8-4-3-7-14(15)16-10-9-12-5-1-2-6-13(12)11-18(16)17;17-14-9-8-10-4-3-6-12-11-5-1-2-7-13(11)16(14)15(10)12;2*1-2/h1-8,16H,9-11H2;3-4,6,11,13H,1-2,5,7-9H2;2*1-2H3
InChIKeyZKHBSCGHQMJPRJ-UHFFFAOYSA-N
MW536.76 g/mol
LogP8.39
Rot. Bonds

About 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane

1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane (PubChem CID 162143843) has the molecular formula C36H44N2O2 and a molecular weight of 536.76 g/mol. Its IUPAC name is 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane.

Molecular Properties

Compound Name1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane
PubChem CID162143843
Molecular FormulaC36H44N2O2
Molecular Weight536.76 g/mol
Exact Mass536.34
IUPAC Name1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane
SMILESCC.CC.O=C1CCc2cccc3c2N1C1CCCCC31.O=C1c2ccccc2C2CCc3ccccc3CN12
InChIInChI=1S/C17H15NO.C15H17NO.2C2H6/c19-17-15-8-4-3-7-14(15)16-10-9-12-5-1-2-6-13(12)11-18(16)17;17-14-9-8-10-4-3-6-12-11-5-1-2-7-13(11)16(14)15(10)12;2*1-2/h1-8,16H,9-11H2;3-4,6,11,13H,1-2,5,7-9H2;2*1-2H3
InChIKeyZKHBSCGHQMJPRJ-UHFFFAOYSA-N
XLogP8.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane with MolForge

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Related Compounds

2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3H-isoindol-1-one
CID 11849900
6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one
CID 90693423
1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one
CID 102593110
(6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one
CID 139043408
3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936
2-(2,3-dihydro-1H-inden-1-yl)-6,7-dimethoxy-3H-isoindol-1-one
CID 68963485
(3R,8S)-tricyclo[9.4.0.03,8]pentadeca-1(15),11,13-trien-2-one
CID 169445455
methylazanium;3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155746155
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
4-cyclopentyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146547456
(3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione
CID 11738255
tetrakis(2,2-dimethylpropane);bis(2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione);bis(3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione)
CID 163449958

Frequently Asked Questions

What is the IUPAC name of 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane?
The IUPAC name of 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane (CID 162143843) is 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane.
What is the SMILES notation for 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane?
The canonical SMILES for 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane is CC.CC.O=C1CCc2cccc3c2N1C1CCCCC31.O=C1c2ccccc2C2CCc3ccccc3CN12.
What is the InChIKey of 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane?
The InChIKey is ZKHBSCGHQMJPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO.C15H17NO.2C2H6/c19-17-15-8-4-3-7-14(15)16-10-9-12-5-1-2-6-13(12)11-18(16)17;17-14-9-8-10-4-3-6-12-11-5-1-2-7-13(11)16(14)15(10)12;2*1-2/h1-8,16H,9-11H2;3-4,6,11,13H,1-2,5,7-9H2;2*1-2H3.
What are the key properties of 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane?
1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane has a molecular weight of 536.76 g/mol, XLogP of 8.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane is sourced from PubChem (CID 162143843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).