N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide

C22H32FNO4 — CID 110142497

IUPACN-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@]1(C)C[C@H](c2cccc(OC)c2F)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C22H32FNO4/c1-14-8-9-16-18(12-14)28-19(15-6-5-7-17(27-4)21(15)23)13-22(16,2)24-20(25)10-11-26-3/h5-7,14,16,18-19H,8-13H2,1-4H3,(H,24,25)/t14-,16-,18-,19-,22-/m1/s1
InChIKeyQUNPWKSVPACYFP-XTSRKLGDSA-N
MW393.50 g/mol
LogP4.01
Rot. Bonds6

About N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide

N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide (PubChem CID 110142497) has the molecular formula C22H32FNO4 and a molecular weight of 393.50 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
PubChem CID110142497
Molecular FormulaC22H32FNO4
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@]1(C)C[C@H](c2cccc(OC)c2F)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C22H32FNO4/c1-14-8-9-16-18(12-14)28-19(15-6-5-7-17(27-4)21(15)23)13-22(16,2)24-20(25)10-11-26-3/h5-7,14,16,18-19H,8-13H2,1-4H3,(H,24,25)/t14-,16-,18-,19-,22-/m1/s1
InChIKeyQUNPWKSVPACYFP-XTSRKLGDSA-N
XLogP4.01
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide (CID 110142497) is N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide is COCCC(=O)N[C@]1(C)C[C@H](c2cccc(OC)c2F)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The InChIKey is QUNPWKSVPACYFP-XTSRKLGDSA-N. The full InChI is InChI=1S/C22H32FNO4/c1-14-8-9-16-18(12-14)28-19(15-6-5-7-17(27-4)21(15)23)13-22(16,2)24-20(25)10-11-26-3/h5-7,14,16,18-19H,8-13H2,1-4H3,(H,24,25)/t14-,16-,18-,19-,22-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide has a molecular weight of 393.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110142497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).