1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone

C17H22N2O — CID 20505420

IUPAC1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone
SMILESCC(=O)C1CC2=C(CN1C)C1=C3C(=CCC1)NCC3C2
InChIInChI=1S/C17H22N2O/c1-10(20)16-7-11-6-12-8-18-15-5-3-4-13(17(12)15)14(11)9-19(16)2/h5,12,16,18H,3-4,6-9H2,1-2H3
InChIKeyCXMMSRHTDLCFQB-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.17
Rot. Bonds1

About 1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone

1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone (PubChem CID 20505420) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone
PubChem CID20505420
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone
SMILESCC(=O)C1CC2=C(CN1C)C1=C3C(=CCC1)NCC3C2
InChIInChI=1S/C17H22N2O/c1-10(20)16-7-11-6-12-8-18-15-5-3-4-13(17(12)15)14(11)9-19(16)2/h5,12,16,18H,3-4,6-9H2,1-2H3
InChIKeyCXMMSRHTDLCFQB-UHFFFAOYSA-N
XLogP2.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone?
The IUPAC name of 1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone (CID 20505420) is 1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone?
The canonical SMILES for 1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone is CC(=O)C1CC2=C(CN1C)C1=C3C(=CCC1)NCC3C2.
What is the InChIKey of 1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone?
The InChIKey is CXMMSRHTDLCFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-10(20)16-7-11-6-12-8-18-15-5-3-4-13(17(12)15)14(11)9-19(16)2/h5,12,16,18H,3-4,6-9H2,1-2H3.
What are the key properties of 1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone?
1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone has a molecular weight of 270.38 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone is sourced from PubChem (CID 20505420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).