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

C23H29FN2O2 — CID 59368574

IUPAC3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(C(C)C)CCC2
InChIInChI=1S/C23H29FN2O2/c1-15(2)26-12-4-5-18-6-7-19(16(3)23(18)26)14-25-20-10-8-17(21(24)13-20)9-11-22(27)28/h6-8,10,13,15,25H,4-5,9,11-12,14H2,1-3H3,(H,27,28)
InChIKeyVYLPAWARVDXDKF-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.92
Rot. Bonds7

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

3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid (PubChem CID 59368574) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid
PubChem CID59368574
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(C(C)C)CCC2
InChIInChI=1S/C23H29FN2O2/c1-15(2)26-12-4-5-18-6-7-19(16(3)23(18)26)14-25-20-10-8-17(21(24)13-20)9-11-22(27)28/h6-8,10,13,15,25H,4-5,9,11-12,14H2,1-3H3,(H,27,28)
InChIKeyVYLPAWARVDXDKF-UHFFFAOYSA-N
XLogP4.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid (CID 59368574) is 3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(C(C)C)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid?
The InChIKey is VYLPAWARVDXDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-15(2)26-12-4-5-18-6-7-19(16(3)23(18)26)14-25-20-10-8-17(21(24)13-20)9-11-22(27)28/h6-8,10,13,15,25H,4-5,9,11-12,14H2,1-3H3,(H,27,28).
What are the key properties of 3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid has a molecular weight of 384.50 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).