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

C16H15ClNO3- — CID 18641333

IUPAC(E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-2-methylprop-2-enoate
SMILESC/C(=C\c1oc2ccc(Cl)c3c2c1CN(C)CC3)C(=O)[O-]
InChIInChI=1S/C16H16ClNO3/c1-9(16(19)20)7-14-11-8-18(2)6-5-10-12(17)3-4-13(21-14)15(10)11/h3-4,7H,5-6,8H2,1-2H3,(H,19,20)/p-1/b9-7+
InChIKeyHKRZMFXVVJEMQO-VQHVLOKHSA-M
MW304.75 g/mol
LogP2.23
Rot. Bonds2

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

(E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-2-methylprop-2-enoate (PubChem CID 18641333) has the molecular formula C16H15ClNO3- and a molecular weight of 304.75 g/mol. Its IUPAC name is (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name(E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-2-methylprop-2-enoate
PubChem CID18641333
Molecular FormulaC16H15ClNO3-
Molecular Weight304.75 g/mol
Exact Mass304.07
IUPAC Name(E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-2-methylprop-2-enoate
SMILESC/C(=C\c1oc2ccc(Cl)c3c2c1CN(C)CC3)C(=O)[O-]
InChIInChI=1S/C16H16ClNO3/c1-9(16(19)20)7-14-11-8-18(2)6-5-10-12(17)3-4-13(21-14)15(10)11/h3-4,7H,5-6,8H2,1-2H3,(H,19,20)/p-1/b9-7+
InChIKeyHKRZMFXVVJEMQO-VQHVLOKHSA-M
XLogP2.23
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-2-methylprop-2-enoate?
The IUPAC name of (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-2-methylprop-2-enoate (CID 18641333) is (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-2-methylprop-2-enoate.
What is the SMILES notation for (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-2-methylprop-2-enoate?
The canonical SMILES for (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-2-methylprop-2-enoate is C/C(=C\c1oc2ccc(Cl)c3c2c1CN(C)CC3)C(=O)[O-].
What is the InChIKey of (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-2-methylprop-2-enoate?
The InChIKey is HKRZMFXVVJEMQO-VQHVLOKHSA-M. The full InChI is InChI=1S/C16H16ClNO3/c1-9(16(19)20)7-14-11-8-18(2)6-5-10-12(17)3-4-13(21-14)15(10)11/h3-4,7H,5-6,8H2,1-2H3,(H,19,20)/p-1/b9-7+.
What are the key properties of (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-2-methylprop-2-enoate?
(E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-2-methylprop-2-enoate has a molecular weight of 304.75 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 18641333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).