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

C19H19NO3 — CID 59200840

IUPAC6-[(E)-3-oxobut-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESCC(=O)/C=C/c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C19H19NO3/c1-12(21)6-7-13-11-17(22)23-19-15-5-3-9-20-8-2-4-14(18(15)20)10-16(13)19/h6-7,10-11H,2-5,8-9H2,1H3/b7-6+
InChIKeyCIZFUMDVSBIICA-VOTSOKGWSA-N
MW309.37 g/mol
LogP3.09
Rot. Bonds2

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

6-[(E)-3-oxobut-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (PubChem CID 59200840) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-[(E)-3-oxobut-1-enyl]-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-[(E)-3-oxobut-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
PubChem CID59200840
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name6-[(E)-3-oxobut-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESCC(=O)/C=C/c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C19H19NO3/c1-12(21)6-7-13-11-17(22)23-19-15-5-3-9-20-8-2-4-14(18(15)20)10-16(13)19/h6-7,10-11H,2-5,8-9H2,1H3/b7-6+
InChIKeyCIZFUMDVSBIICA-VOTSOKGWSA-N
XLogP3.09
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-oxobut-1-enyl]-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-[(E)-3-oxobut-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (CID 59200840) is 6-[(E)-3-oxobut-1-enyl]-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-[(E)-3-oxobut-1-enyl]-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-[(E)-3-oxobut-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is CC(=O)/C=C/c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of 6-[(E)-3-oxobut-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The InChIKey is CIZFUMDVSBIICA-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12(21)6-7-13-11-17(22)23-19-15-5-3-9-20-8-2-4-14(18(15)20)10-16(13)19/h6-7,10-11H,2-5,8-9H2,1H3/b7-6+.
What are the key properties of 6-[(E)-3-oxobut-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
6-[(E)-3-oxobut-1-enyl]-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 309.37 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-oxobut-1-enyl]-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 59200840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).