1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone

C17H20N2O — CID 70523941

IUPAC1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone
SMILESCC(=O)C1NC(C)=CC2=C3CCC=C4NCC(=C43)CC21
InChIInChI=1S/C17H20N2O/c1-9-6-13-12-4-3-5-15-16(12)11(8-18-15)7-14(13)17(19-9)10(2)20/h5-6,14,17-19H,3-4,7-8H2,1-2H3
InChIKeyKHSICRYWYUYIIS-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.35
Rot. Bonds1

About 1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone

1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone (PubChem CID 70523941) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone
PubChem CID70523941
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone
SMILESCC(=O)C1NC(C)=CC2=C3CCC=C4NCC(=C43)CC21
InChIInChI=1S/C17H20N2O/c1-9-6-13-12-4-3-5-15-16(12)11(8-18-15)7-14(13)17(19-9)10(2)20/h5-6,14,17-19H,3-4,7-8H2,1-2H3
InChIKeyKHSICRYWYUYIIS-UHFFFAOYSA-N
XLogP2.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone?
The IUPAC name of 1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone (CID 70523941) is 1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone?
The canonical SMILES for 1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone is CC(=O)C1NC(C)=CC2=C3CCC=C4NCC(=C43)CC21.
What is the InChIKey of 1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone?
The InChIKey is KHSICRYWYUYIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-9-6-13-12-4-3-5-15-16(12)11(8-18-15)7-14(13)17(19-9)10(2)20/h5-6,14,17-19H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone?
1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone has a molecular weight of 268.36 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone is sourced from PubChem (CID 70523941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).