6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

C17H20N2O2 — CID 23725121

IUPAC6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESNCCc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C17H20N2O2/c18-6-5-11-10-15(20)21-17-13-4-2-8-19-7-1-3-12(16(13)19)9-14(11)17/h9-10H,1-8,18H2
InChIKeySKTIZSRPCXRDHX-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.99
Rot. Bonds2

About 6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (PubChem CID 23725121) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
PubChem CID23725121
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESNCCc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C17H20N2O2/c18-6-5-11-10-15(20)21-17-13-4-2-8-19-7-1-3-12(16(13)19)9-14(11)17/h9-10H,1-8,18H2
InChIKeySKTIZSRPCXRDHX-UHFFFAOYSA-N
XLogP1.99
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The IUPAC name of 6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (CID 23725121) is 6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.
What is the SMILES notation for 6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The canonical SMILES for 6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is NCCc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of 6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The InChIKey is SKTIZSRPCXRDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c18-6-5-11-10-15(20)21-17-13-4-2-8-19-7-1-3-12(16(13)19)9-14(11)17/h9-10H,1-8,18H2.
What are the key properties of 6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one has a molecular weight of 284.36 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is sourced from PubChem (CID 23725121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).