N-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide

C24H26ClFN2O2 — CID 142925208

IUPACN-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide
SMILESCC12CCCCC1CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1Cl)C2
InChIInChI=1S/C24H26ClFN2O2/c1-24-12-5-4-6-16(24)11-13-28(15-24)23(30)18-10-9-17(14-20(18)25)27-22(29)19-7-2-3-8-21(19)26/h2-3,7-10,14,16H,4-6,11-13,15H2,1H3,(H,27,29)
InChIKeyMKZGPZLJZPMEGA-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.77
Rot. Bonds3

About N-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide

N-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide (PubChem CID 142925208) has the molecular formula C24H26ClFN2O2 and a molecular weight of 428.94 g/mol. Its IUPAC name is N-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide
PubChem CID142925208
Molecular FormulaC24H26ClFN2O2
Molecular Weight428.94 g/mol
Exact Mass428.17
IUPAC NameN-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide
SMILESCC12CCCCC1CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1Cl)C2
InChIInChI=1S/C24H26ClFN2O2/c1-24-12-5-4-6-16(24)11-13-28(15-24)23(30)18-10-9-17(14-20(18)25)27-22(29)19-7-2-3-8-21(19)26/h2-3,7-10,14,16H,4-6,11-13,15H2,1H3,(H,27,29)
InChIKeyMKZGPZLJZPMEGA-UHFFFAOYSA-N
XLogP5.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide (CID 142925208) is N-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide is CC12CCCCC1CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1Cl)C2.
What is the InChIKey of N-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide?
The InChIKey is MKZGPZLJZPMEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O2/c1-24-12-5-4-6-16(24)11-13-28(15-24)23(30)18-10-9-17(14-20(18)25)27-22(29)19-7-2-3-8-21(19)26/h2-3,7-10,14,16H,4-6,11-13,15H2,1H3,(H,27,29).
What are the key properties of N-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide?
N-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide has a molecular weight of 428.94 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide is sourced from PubChem (CID 142925208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).