1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone

C18H18N2O — CID 3039386

IUPAC1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)N1C2Cc3ccccc3C1c1ccccc12
InChIInChI=1S/C18H18N2O/c1-19-11-17(21)20-16-10-12-6-2-3-7-13(12)18(20)15-9-5-4-8-14(15)16/h2-9,16,18-19H,10-11H2,1H3
InChIKeyWRVKQGHUIGYJAF-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.43
Rot. Bonds2

About 1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone

1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone (PubChem CID 3039386) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone
PubChem CID3039386
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)N1C2Cc3ccccc3C1c1ccccc12
InChIInChI=1S/C18H18N2O/c1-19-11-17(21)20-16-10-12-6-2-3-7-13(12)18(20)15-9-5-4-8-14(15)16/h2-9,16,18-19H,10-11H2,1H3
InChIKeyWRVKQGHUIGYJAF-UHFFFAOYSA-N
XLogP2.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone?
The IUPAC name of 1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone (CID 3039386) is 1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone is CNCC(=O)N1C2Cc3ccccc3C1c1ccccc12.
What is the InChIKey of 1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone?
The InChIKey is WRVKQGHUIGYJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-19-11-17(21)20-16-10-12-6-2-3-7-13(12)18(20)15-9-5-4-8-14(15)16/h2-9,16,18-19H,10-11H2,1H3.
What are the key properties of 1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone?
1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone has a molecular weight of 278.36 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-2-(methylamino)ethanone is sourced from PubChem (CID 3039386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).