(2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide

C25H28ClFN2O2 — CID 164617677

IUPAC(2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1)C1CCC2C(CCCN2C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C25H28ClFN2O2/c1-16(24(30)28-22-10-8-21(27)9-11-22)17-7-12-23-18(14-17)5-3-13-29(23)25(31)19-4-2-6-20(26)15-19/h2,4,6,8-11,15-18,23H,3,5,7,12-14H2,1H3,(H,28,30)/t16-,17?,18?,23?/m1/s1
InChIKeyBFOQXJQFNLUAQC-XTIFALICSA-N
MW442.96 g/mol
LogP5.77
Rot. Bonds4

About (2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide

(2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 164617677) has the molecular formula C25H28ClFN2O2 and a molecular weight of 442.96 g/mol. Its IUPAC name is (2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide
PubChem CID164617677
Molecular FormulaC25H28ClFN2O2
Molecular Weight442.96 g/mol
Exact Mass442.18
IUPAC Name(2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1)C1CCC2C(CCCN2C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C25H28ClFN2O2/c1-16(24(30)28-22-10-8-21(27)9-11-22)17-7-12-23-18(14-17)5-3-13-29(23)25(31)19-4-2-6-20(26)15-19/h2,4,6,8-11,15-18,23H,3,5,7,12-14H2,1H3,(H,28,30)/t16-,17?,18?,23?/m1/s1
InChIKeyBFOQXJQFNLUAQC-XTIFALICSA-N
XLogP5.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.96
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide (CID 164617677) is (2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(F)cc1)C1CCC2C(CCCN2C(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of (2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide?
The InChIKey is BFOQXJQFNLUAQC-XTIFALICSA-N. The full InChI is InChI=1S/C25H28ClFN2O2/c1-16(24(30)28-22-10-8-21(27)9-11-22)17-7-12-23-18(14-17)5-3-13-29(23)25(31)19-4-2-6-20(26)15-19/h2,4,6,8-11,15-18,23H,3,5,7,12-14H2,1H3,(H,28,30)/t16-,17?,18?,23?/m1/s1.
What are the key properties of (2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide?
(2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 442.96 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 164617677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).