N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide

C24H27FN2O3 — CID 58707588

IUPACN-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide
SMILESCOc1cc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)ccc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O3/c1-30-22-15-18(24(29)27-14-4-6-16-5-2-3-7-21(16)27)10-13-20(22)26-23(28)17-8-11-19(25)12-9-17/h8-13,15-16,21H,2-7,14H2,1H3,(H,26,28)/t16-,21-/m0/s1
InChIKeyPHYFQBXORAFJJD-KKSFZXQISA-N
MW410.49 g/mol
LogP4.88
Rot. Bonds4

About N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide

N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide (PubChem CID 58707588) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide
PubChem CID58707588
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC NameN-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide
SMILESCOc1cc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)ccc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O3/c1-30-22-15-18(24(29)27-14-4-6-16-5-2-3-7-21(16)27)10-13-20(22)26-23(28)17-8-11-19(25)12-9-17/h8-13,15-16,21H,2-7,14H2,1H3,(H,26,28)/t16-,21-/m0/s1
InChIKeyPHYFQBXORAFJJD-KKSFZXQISA-N
XLogP4.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide (CID 58707588) is N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide is COc1cc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)ccc1NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide?
The InChIKey is PHYFQBXORAFJJD-KKSFZXQISA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-30-22-15-18(24(29)27-14-4-6-16-5-2-3-7-21(16)27)10-13-20(22)26-23(28)17-8-11-19(25)12-9-17/h8-13,15-16,21H,2-7,14H2,1H3,(H,26,28)/t16-,21-/m0/s1.
What are the key properties of N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide?
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide has a molecular weight of 410.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide is sourced from PubChem (CID 58707588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).