2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium

C28H31FNO2+ — CID 170122929

IUPAC2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium
SMILESC=C(O/C(C)=C\C(C)OC)C1C[n+]2c(ccc3cc(F)c(C)cc32)-c2cc(C)cc(C)c21
InChIInChI=1S/C28H31FNO2/c1-16-10-18(3)28-23(11-16)26-9-8-22-14-25(29)17(2)12-27(22)30(26)15-24(28)21(6)32-20(5)13-19(4)31-7/h8-14,19,24H,6,15H2,1-5,7H3/q+1/b20-13-
InChIKeyQOMDBBYYAZNCBN-MOSHPQCFSA-N
MW432.56 g/mol
LogP6.42
Rot. Bonds5

About 2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium

2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium (PubChem CID 170122929) has the molecular formula C28H31FNO2+ and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium.

Molecular Properties

Compound Name2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium
PubChem CID170122929
Molecular FormulaC28H31FNO2+
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium
SMILESC=C(O/C(C)=C\C(C)OC)C1C[n+]2c(ccc3cc(F)c(C)cc32)-c2cc(C)cc(C)c21
InChIInChI=1S/C28H31FNO2/c1-16-10-18(3)28-23(11-16)26-9-8-22-14-25(29)17(2)12-27(22)30(26)15-24(28)21(6)32-20(5)13-19(4)31-7/h8-14,19,24H,6,15H2,1-5,7H3/q+1/b20-13-
InChIKeyQOMDBBYYAZNCBN-MOSHPQCFSA-N
XLogP6.42
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium?
The IUPAC name of 2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium (CID 170122929) is 2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium.
What is the SMILES notation for 2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium?
The canonical SMILES for 2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium is C=C(O/C(C)=C\C(C)OC)C1C[n+]2c(ccc3cc(F)c(C)cc32)-c2cc(C)cc(C)c21.
What is the InChIKey of 2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium?
The InChIKey is QOMDBBYYAZNCBN-MOSHPQCFSA-N. The full InChI is InChI=1S/C28H31FNO2/c1-16-10-18(3)28-23(11-16)26-9-8-22-14-25(29)17(2)12-27(22)30(26)15-24(28)21(6)32-20(5)13-19(4)31-7/h8-14,19,24H,6,15H2,1-5,7H3/q+1/b20-13-.
What are the key properties of 2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium?
2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium has a molecular weight of 432.56 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-[1-[(Z)-4-methoxypent-2-en-2-yl]oxyethenyl]-3,8,10-trimethyl-6,7-dihydroisoquinolino[2,1-a]quinolin-5-ium is sourced from PubChem (CID 170122929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).