ethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate

C17H18ClNO3 — CID 15096038

IUPACethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1oc2ccc(Cl)c3c2c1CN(C)CC3
InChIInChI=1S/C17H18ClNO3/c1-3-21-16(20)7-6-14-12-10-19(2)9-8-11-13(18)4-5-15(22-14)17(11)12/h4-7H,3,8-10H2,1-2H3/b7-6+
InChIKeyZXXWLGMZOCDYKO-VOTSOKGWSA-N
MW319.79 g/mol
LogP3.65
Rot. Bonds3

About ethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate

ethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate (PubChem CID 15096038) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is ethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate
PubChem CID15096038
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Nameethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1oc2ccc(Cl)c3c2c1CN(C)CC3
InChIInChI=1S/C17H18ClNO3/c1-3-21-16(20)7-6-14-12-10-19(2)9-8-11-13(18)4-5-15(22-14)17(11)12/h4-7H,3,8-10H2,1-2H3/b7-6+
InChIKeyZXXWLGMZOCDYKO-VOTSOKGWSA-N
XLogP3.65
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate (CID 15096038) is ethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1oc2ccc(Cl)c3c2c1CN(C)CC3.
What is the InChIKey of ethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate?
The InChIKey is ZXXWLGMZOCDYKO-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-3-21-16(20)7-6-14-12-10-19(2)9-8-11-13(18)4-5-15(22-14)17(11)12/h4-7H,3,8-10H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate?
ethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate has a molecular weight of 319.79 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate is sourced from PubChem (CID 15096038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).