4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one

C16H16ClNO2 — CID 54392561

IUPAC4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1oc2ccc(Cl)c3c2c1CN(C)CC3
InChIInChI=1S/C16H16ClNO2/c1-10(19)3-5-14-12-9-18(2)8-7-11-13(17)4-6-15(20-14)16(11)12/h3-6H,7-9H2,1-2H3
InChIKeyVHROJXZCXGGVHK-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.68
Rot. Bonds2

About 4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one

4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one (PubChem CID 54392561) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one
PubChem CID54392561
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1oc2ccc(Cl)c3c2c1CN(C)CC3
InChIInChI=1S/C16H16ClNO2/c1-10(19)3-5-14-12-9-18(2)8-7-11-13(17)4-6-15(20-14)16(11)12/h3-6H,7-9H2,1-2H3
InChIKeyVHROJXZCXGGVHK-UHFFFAOYSA-N
XLogP3.68
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one?
The IUPAC name of 4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one (CID 54392561) is 4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one.
What is the SMILES notation for 4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one?
The canonical SMILES for 4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one is CC(=O)C=Cc1oc2ccc(Cl)c3c2c1CN(C)CC3.
What is the InChIKey of 4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one?
The InChIKey is VHROJXZCXGGVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-10(19)3-5-14-12-9-18(2)8-7-11-13(17)4-6-15(20-14)16(11)12/h3-6H,7-9H2,1-2H3.
What are the key properties of 4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one?
4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one has a molecular weight of 289.76 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)but-3-en-2-one is sourced from PubChem (CID 54392561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).