3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal

C27H28F2N2O — CID 89062897

IUPAC3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal
SMILESCc1cc(F)ccc1N1CCCc2ccc(CNc3ccc(CCC=O)c(F)c3)c(C)c21
InChIInChI=1S/C27H28F2N2O/c1-18-15-23(28)10-12-26(18)31-13-3-5-21-7-8-22(19(2)27(21)31)17-30-24-11-9-20(6-4-14-32)25(29)16-24/h7-12,14-16,30H,3-6,13,17H2,1-2H3
InChIKeyDZFXJAKYKFHUMA-UHFFFAOYSA-N
MW434.53 g/mol
LogP6.41
Rot. Bonds7

About 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal

3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal (PubChem CID 89062897) has the molecular formula C27H28F2N2O and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal
PubChem CID89062897
Molecular FormulaC27H28F2N2O
Molecular Weight434.53 g/mol
Exact Mass434.22
IUPAC Name3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal
SMILESCc1cc(F)ccc1N1CCCc2ccc(CNc3ccc(CCC=O)c(F)c3)c(C)c21
InChIInChI=1S/C27H28F2N2O/c1-18-15-23(28)10-12-26(18)31-13-3-5-21-7-8-22(19(2)27(21)31)17-30-24-11-9-20(6-4-14-32)25(29)16-24/h7-12,14-16,30H,3-6,13,17H2,1-2H3
InChIKeyDZFXJAKYKFHUMA-UHFFFAOYSA-N
XLogP6.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal?
The IUPAC name of 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal (CID 89062897) is 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal.
What is the SMILES notation for 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal?
The canonical SMILES for 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal is Cc1cc(F)ccc1N1CCCc2ccc(CNc3ccc(CCC=O)c(F)c3)c(C)c21.
What is the InChIKey of 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal?
The InChIKey is DZFXJAKYKFHUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O/c1-18-15-23(28)10-12-26(18)31-13-3-5-21-7-8-22(19(2)27(21)31)17-30-24-11-9-20(6-4-14-32)25(29)16-24/h7-12,14-16,30H,3-6,13,17H2,1-2H3.
What are the key properties of 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal?
3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal has a molecular weight of 434.53 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal is sourced from PubChem (CID 89062897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).