N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide

C19H26FNO3 — CID 110133956

IUPACN-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1C[C@H](c2ccccc2F)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C19H26FNO3/c1-23-11-10-19(22)21-16-12-18(13-6-2-4-8-15(13)20)24-17-9-5-3-7-14(16)17/h2,4,6,8,14,16-18H,3,5,7,9-12H2,1H3,(H,21,22)/t14-,16+,17+,18+/m0/s1
InChIKeyNQZUVXXMLSQBHK-DZOHQFGASA-N
MW335.42 g/mol
LogP3.37
Rot. Bonds5

About N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide

N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide (PubChem CID 110133956) has the molecular formula C19H26FNO3 and a molecular weight of 335.42 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
PubChem CID110133956
Molecular FormulaC19H26FNO3
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC NameN-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1C[C@H](c2ccccc2F)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C19H26FNO3/c1-23-11-10-19(22)21-16-12-18(13-6-2-4-8-15(13)20)24-17-9-5-3-7-14(16)17/h2,4,6,8,14,16-18H,3,5,7,9-12H2,1H3,(H,21,22)/t14-,16+,17+,18+/m0/s1
InChIKeyNQZUVXXMLSQBHK-DZOHQFGASA-N
XLogP3.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide (CID 110133956) is N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide is COCCC(=O)N[C@@H]1C[C@H](c2ccccc2F)O[C@@H]2CCCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The InChIKey is NQZUVXXMLSQBHK-DZOHQFGASA-N. The full InChI is InChI=1S/C19H26FNO3/c1-23-11-10-19(22)21-16-12-18(13-6-2-4-8-15(13)20)24-17-9-5-3-7-14(16)17/h2,4,6,8,14,16-18H,3,5,7,9-12H2,1H3,(H,21,22)/t14-,16+,17+,18+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide has a molecular weight of 335.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110133956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).