(5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide

C28H37NO2 — CID 143642738

IUPAC(5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)/C(c1ccccc1)=C\CCCCC[C@H](C)CCO2
InChIInChI=1S/C28H37NO2/c1-4-29(5-2)28(30)24-17-18-27-26(21-24)25(23-14-10-8-11-15-23)16-12-7-6-9-13-22(3)19-20-31-27/h8,10-11,14-18,21-22H,4-7,9,12-13,19-20H2,1-3H3/b25-16-/t22-/m0/s1
InChIKeyJWMYQGPUEAYMMM-TYGBLEFESA-N
MW419.61 g/mol
LogP6.97
Rot. Bonds4

About (5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide

(5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide (PubChem CID 143642738) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is (5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide.

Molecular Properties

Compound Name(5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide
PubChem CID143642738
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name(5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)/C(c1ccccc1)=C\CCCCC[C@H](C)CCO2
InChIInChI=1S/C28H37NO2/c1-4-29(5-2)28(30)24-17-18-27-26(21-24)25(23-14-10-8-11-15-23)16-12-7-6-9-13-22(3)19-20-31-27/h8,10-11,14-18,21-22H,4-7,9,12-13,19-20H2,1-3H3/b25-16-/t22-/m0/s1
InChIKeyJWMYQGPUEAYMMM-TYGBLEFESA-N
XLogP6.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide?
The IUPAC name of (5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide (CID 143642738) is (5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide.
What is the SMILES notation for (5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide?
The canonical SMILES for (5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)/C(c1ccccc1)=C\CCCCC[C@H](C)CCO2.
What is the InChIKey of (5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide?
The InChIKey is JWMYQGPUEAYMMM-TYGBLEFESA-N. The full InChI is InChI=1S/C28H37NO2/c1-4-29(5-2)28(30)24-17-18-27-26(21-24)25(23-14-10-8-11-15-23)16-12-7-6-9-13-22(3)19-20-31-27/h8,10-11,14-18,21-22H,4-7,9,12-13,19-20H2,1-3H3/b25-16-/t22-/m0/s1.
What are the key properties of (5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide?
(5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide has a molecular weight of 419.61 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide is sourced from PubChem (CID 143642738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).