(3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide

C31H39FN2O — CID 142925212

IUPAC(3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide
SMILESC=C(/C=C\C=C(/C)F)C(=O)NC1=c2ccccc2=C(C(=C)N2CCCC(CC)C2CCC)CC=C1
InChIInChI=1S/C31H39FN2O/c1-6-13-30-25(7-2)16-12-21-34(30)24(5)26-19-11-20-29(28-18-9-8-17-27(26)28)33-31(35)22(3)14-10-15-23(4)32/h8-11,14-15,17-18,20,25,30H,3,5-7,12-13,16,19,21H2,1-2,4H3,(H,33,35)/b14-10-,23-15+
InChIKeyKPVWWQVJFXVPGG-XAFSUTENSA-N
MW474.66 g/mol
LogP5.81
Rot. Bonds9

About (3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide

(3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide (PubChem CID 142925212) has the molecular formula C31H39FN2O and a molecular weight of 474.66 g/mol. Its IUPAC name is (3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide.

Molecular Properties

Compound Name(3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide
PubChem CID142925212
Molecular FormulaC31H39FN2O
Molecular Weight474.66 g/mol
Exact Mass474.30
IUPAC Name(3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide
SMILESC=C(/C=C\C=C(/C)F)C(=O)NC1=c2ccccc2=C(C(=C)N2CCCC(CC)C2CCC)CC=C1
InChIInChI=1S/C31H39FN2O/c1-6-13-30-25(7-2)16-12-21-34(30)24(5)26-19-11-20-29(28-18-9-8-17-27(26)28)33-31(35)22(3)14-10-15-23(4)32/h8-11,14-15,17-18,20,25,30H,3,5-7,12-13,16,19,21H2,1-2,4H3,(H,33,35)/b14-10-,23-15+
InChIKeyKPVWWQVJFXVPGG-XAFSUTENSA-N
XLogP5.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide?
The IUPAC name of (3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide (CID 142925212) is (3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide.
What is the SMILES notation for (3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide?
The canonical SMILES for (3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide is C=C(/C=C\C=C(/C)F)C(=O)NC1=c2ccccc2=C(C(=C)N2CCCC(CC)C2CCC)CC=C1.
What is the InChIKey of (3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide?
The InChIKey is KPVWWQVJFXVPGG-XAFSUTENSA-N. The full InChI is InChI=1S/C31H39FN2O/c1-6-13-30-25(7-2)16-12-21-34(30)24(5)26-19-11-20-29(28-18-9-8-17-27(26)28)33-31(35)22(3)14-10-15-23(4)32/h8-11,14-15,17-18,20,25,30H,3,5-7,12-13,16,19,21H2,1-2,4H3,(H,33,35)/b14-10-,23-15+.
What are the key properties of (3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide?
(3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide has a molecular weight of 474.66 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-N-[9-[1-(3-ethyl-2-propylpiperidin-1-yl)ethenyl]-8H-benzo[7]annulen-5-yl]-6-fluoro-2-methylidenehepta-3,5-dienamide is sourced from PubChem (CID 142925212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).