(E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide

C24H33FN2O — CID 143063627

IUPAC(E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide
SMILESC=C(CN(C)C(=O)C(/C=C/CC(C)(C)F)CC1=CC=C2C=CC=CC2C1)NC
InChIInChI=1S/C24H33FN2O/c1-18(26-4)17-27(5)23(28)22(11-8-14-24(2,3)25)16-19-12-13-20-9-6-7-10-21(20)15-19/h6-13,21-22,26H,1,14-17H2,2-5H3/b11-8+
InChIKeyYJMJJWZSBDFPEK-DHZHZOJOSA-N
MW384.54 g/mol
LogP4.88
Rot. Bonds9

About (E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide

(E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide (PubChem CID 143063627) has the molecular formula C24H33FN2O and a molecular weight of 384.54 g/mol. Its IUPAC name is (E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide.

Molecular Properties

Compound Name(E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide
PubChem CID143063627
Molecular FormulaC24H33FN2O
Molecular Weight384.54 g/mol
Exact Mass384.26
IUPAC Name(E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide
SMILESC=C(CN(C)C(=O)C(/C=C/CC(C)(C)F)CC1=CC=C2C=CC=CC2C1)NC
InChIInChI=1S/C24H33FN2O/c1-18(26-4)17-27(5)23(28)22(11-8-14-24(2,3)25)16-19-12-13-20-9-6-7-10-21(20)15-19/h6-13,21-22,26H,1,14-17H2,2-5H3/b11-8+
InChIKeyYJMJJWZSBDFPEK-DHZHZOJOSA-N
XLogP4.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide?
The IUPAC name of (E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide (CID 143063627) is (E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide.
What is the SMILES notation for (E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide?
The canonical SMILES for (E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide is C=C(CN(C)C(=O)C(/C=C/CC(C)(C)F)CC1=CC=C2C=CC=CC2C1)NC.
What is the InChIKey of (E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide?
The InChIKey is YJMJJWZSBDFPEK-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H33FN2O/c1-18(26-4)17-27(5)23(28)22(11-8-14-24(2,3)25)16-19-12-13-20-9-6-7-10-21(20)15-19/h6-13,21-22,26H,1,14-17H2,2-5H3/b11-8+.
What are the key properties of (E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide?
(E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide has a molecular weight of 384.54 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide is sourced from PubChem (CID 143063627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).