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

C19H23NO2 — CID 101145761

IUPAC6-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESCC(C)(C)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C19H23NO2/c1-19(2,3)15-11-16(21)22-18-13-7-5-9-20-8-4-6-12(17(13)20)10-14(15)18/h10-11H,4-9H2,1-3H3
InChIKeyTXHMFSKQDJJITA-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.79
Rot. Bonds

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

6-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (PubChem CID 101145761) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 6-tert-butyl-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-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
PubChem CID101145761
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name6-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESCC(C)(C)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C19H23NO2/c1-19(2,3)15-11-16(21)22-18-13-7-5-9-20-8-4-6-12(17(13)20)10-14(15)18/h10-11H,4-9H2,1-3H3
InChIKeyTXHMFSKQDJJITA-UHFFFAOYSA-N
XLogP3.79
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-tert-butyl-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-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (CID 101145761) is 6-tert-butyl-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-tert-butyl-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-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is CC(C)(C)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of 6-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The InChIKey is TXHMFSKQDJJITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-19(2,3)15-11-16(21)22-18-13-7-5-9-20-8-4-6-12(17(13)20)10-14(15)18/h10-11H,4-9H2,1-3H3.
What are the key properties of 6-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
6-tert-butyl-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 297.40 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-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 101145761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).