11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C19H23N5O2 — CID 118956436

IUPAC11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCCOc1cccc(N2CCn3c(nc4c(cnn4C(C)C)c3=O)C2)c1
InChIInChI=1S/C19H23N5O2/c1-4-26-15-7-5-6-14(10-15)22-8-9-23-17(12-22)21-18-16(19(23)25)11-20-24(18)13(2)3/h5-7,10-11,13H,4,8-9,12H2,1-3H3
InChIKeyAWQFHIMVIFFTIY-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.59
Rot. Bonds4

About 11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 118956436) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID118956436
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCCOc1cccc(N2CCn3c(nc4c(cnn4C(C)C)c3=O)C2)c1
InChIInChI=1S/C19H23N5O2/c1-4-26-15-7-5-6-14(10-15)22-8-9-23-17(12-22)21-18-16(19(23)25)11-20-24(18)13(2)3/h5-7,10-11,13H,4,8-9,12H2,1-3H3
InChIKeyAWQFHIMVIFFTIY-UHFFFAOYSA-N
XLogP2.59
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 118956436) is 11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is CCOc1cccc(N2CCn3c(nc4c(cnn4C(C)C)c3=O)C2)c1.
What is the InChIKey of 11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is AWQFHIMVIFFTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-4-26-15-7-5-6-14(10-15)22-8-9-23-17(12-22)21-18-16(19(23)25)11-20-24(18)13(2)3/h5-7,10-11,13H,4,8-9,12H2,1-3H3.
What are the key properties of 11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 353.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 118956436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).