(E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide

C26H26FN3O2 — CID 118166577

IUPAC(E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2(C)c1ccc(/C=C/C(=O)NN)cc1
InChIInChI=1S/C26H26FN3O2/c1-26(20-6-3-18(4-7-20)5-14-25(31)29-28)24-13-12-23(32-2)17-19(24)15-16-30(26)22-10-8-21(27)9-11-22/h3-14,17H,15-16,28H2,1-2H3,(H,29,31)/b14-5+
InChIKeyIICLCYOZQRCCPP-LHHJGKSTSA-N
MW431.51 g/mol
LogP4.16
Rot. Bonds5

About (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide

(E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide (PubChem CID 118166577) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide
PubChem CID118166577
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name(E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2(C)c1ccc(/C=C/C(=O)NN)cc1
InChIInChI=1S/C26H26FN3O2/c1-26(20-6-3-18(4-7-20)5-14-25(31)29-28)24-13-12-23(32-2)17-19(24)15-16-30(26)22-10-8-21(27)9-11-22/h3-14,17H,15-16,28H2,1-2H3,(H,29,31)/b14-5+
InChIKeyIICLCYOZQRCCPP-LHHJGKSTSA-N
XLogP4.16
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
CID 118184875
methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
CID 118184767
2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline
CID 118166847
2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline
CID 118166593
methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate
CID 123764464
3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide
CID 123962828
methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
CID 118184836
methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
CID 118166865
6-methoxy-1-methyl-2-(4-methylphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinoline
CID 11123214
(E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9082041
4-(1-methyl-2-phenyl-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)phenol
CID 10982720
N-(2-bromo-5-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76943432

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide (CID 118166577) is (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide is COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2(C)c1ccc(/C=C/C(=O)NN)cc1.
What is the InChIKey of (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide?
The InChIKey is IICLCYOZQRCCPP-LHHJGKSTSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-26(20-6-3-18(4-7-20)5-14-25(31)29-28)24-13-12-23(32-2)17-19(24)15-16-30(26)22-10-8-21(27)9-11-22/h3-14,17H,15-16,28H2,1-2H3,(H,29,31)/b14-5+.
What are the key properties of (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide?
(E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide has a molecular weight of 431.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide is sourced from PubChem (CID 118166577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).