ethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide

C24H35FN2O — CID 176960895

IUPACethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide
SMILESC=C(/C=C\C(=C)/C(C)=C/CC)NC(=O)N1Cc2ccc(F)cc2C1.CC.CC
InChIInChI=1S/C20H23FN2O.2C2H6/c1-5-6-14(2)15(3)7-8-16(4)22-20(24)23-12-17-9-10-19(21)11-18(17)13-23;2*1-2/h6-11H,3-5,12-13H2,1-2H3,(H,22,24);2*1-2H3/b8-7-,14-6+;;
InChIKeyMKDKWWQMXOPJMP-JSPOIHRCSA-N
MW386.56 g/mol
LogP6.89
Rot. Bonds5

About ethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide

ethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 176960895) has the molecular formula C24H35FN2O and a molecular weight of 386.56 g/mol. Its IUPAC name is ethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Nameethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID176960895
Molecular FormulaC24H35FN2O
Molecular Weight386.56 g/mol
Exact Mass386.27
IUPAC Nameethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide
SMILESC=C(/C=C\C(=C)/C(C)=C/CC)NC(=O)N1Cc2ccc(F)cc2C1.CC.CC
InChIInChI=1S/C20H23FN2O.2C2H6/c1-5-6-14(2)15(3)7-8-16(4)22-20(24)23-12-17-9-10-19(21)11-18(17)13-23;2*1-2/h6-11H,3-5,12-13H2,1-2H3,(H,22,24);2*1-2H3/b8-7-,14-6+;;
InChIKeyMKDKWWQMXOPJMP-JSPOIHRCSA-N
XLogP6.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of ethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide (CID 176960895) is ethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for ethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for ethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide is C=C(/C=C\C(=C)/C(C)=C/CC)NC(=O)N1Cc2ccc(F)cc2C1.CC.CC.
What is the InChIKey of ethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is MKDKWWQMXOPJMP-JSPOIHRCSA-N. The full InChI is InChI=1S/C20H23FN2O.2C2H6/c1-5-6-14(2)15(3)7-8-16(4)22-20(24)23-12-17-9-10-19(21)11-18(17)13-23;2*1-2/h6-11H,3-5,12-13H2,1-2H3,(H,22,24);2*1-2H3/b8-7-,14-6+;;.
What are the key properties of ethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide?
ethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 386.56 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-N-[(3Z,6E)-6-methyl-5-methylidenenona-1,3,6-trien-2-yl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 176960895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).