3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide

C26H26FN3O2 — CID 123962828

IUPAC3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide
SMILES[H]/N=N/C(=O)CCc1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccc(F)cc2)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/h3-4,6-13,17,28H,5,14-16H2,1-2H3/b29-28+
InChIKeyQLNDFARBKLJMOY-ZQHSETAFSA-N
MW431.51 g/mol
LogP5.65
Rot. Bonds6

About 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide

3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide (PubChem CID 123962828) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide.

Molecular Properties

Compound Name3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide
PubChem CID123962828
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide
SMILES[H]/N=N/C(=O)CCc1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccc(F)cc2)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/h3-4,6-13,17,28H,5,14-16H2,1-2H3/b29-28+
InChIKeyQLNDFARBKLJMOY-ZQHSETAFSA-N
XLogP5.65
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide
CID 118166577
2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline
CID 118166593
4-[2-(4-chlorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenol
CID 11731661
3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110726101
2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline
CID 118166847
6-methoxy-1-methyl-2-(4-methylphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinoline
CID 11123214
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
methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate
CID 123764464
4-(1-methyl-2-phenyl-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)phenol
CID 10982720
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
N-[(4-fluorophenyl)methyl]-N'-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]oxamide
CID 100732100

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide?
The IUPAC name of 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide (CID 123962828) is 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide.
What is the SMILES notation for 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide?
The canonical SMILES for 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide is [H]/N=N/C(=O)CCc1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide?
The InChIKey is QLNDFARBKLJMOY-ZQHSETAFSA-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/h3-4,6-13,17,28H,5,14-16H2,1-2H3/b29-28+.
What are the key properties of 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide?
3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide has a molecular weight of 431.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]-N-iminopropanamide is sourced from PubChem (CID 123962828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).