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

C22H32FNO4 — CID 110153092

IUPACN-[(2R,4S,4aS,7R,8aR)-2-(2-fluoro-6-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](c2c(F)cccc2OC)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C22H32FNO4/c1-14-8-9-15-18(12-14)28-19(21-16(23)6-5-7-17(21)27-4)13-22(15,2)24-20(25)10-11-26-3/h5-7,14-15,18-19H,8-13H2,1-4H3,(H,24,25)/t14-,15-,18-,19-,22+/m1/s1
InChIKeyYCFANUASSDYOBN-VEASHMQKSA-N
MW393.50 g/mol
LogP4.01
Rot. Bonds6

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

N-[(2R,4S,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide (PubChem CID 110153092) has the molecular formula C22H32FNO4 and a molecular weight of 393.50 g/mol. Its IUPAC name is N-[(2R,4S,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4S,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
PubChem CID110153092
Molecular FormulaC22H32FNO4
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC NameN-[(2R,4S,4aS,7R,8aR)-2-(2-fluoro-6-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](c2c(F)cccc2OC)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C22H32FNO4/c1-14-8-9-15-18(12-14)28-19(21-16(23)6-5-7-17(21)27-4)13-22(15,2)24-20(25)10-11-26-3/h5-7,14-15,18-19H,8-13H2,1-4H3,(H,24,25)/t14-,15-,18-,19-,22+/m1/s1
InChIKeyYCFANUASSDYOBN-VEASHMQKSA-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,4S,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide (CID 110153092) is N-[(2R,4S,4aS,7R,8aR)-2-(2-fluoro-6-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,4S,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2R,4S,4aS,7R,8aR)-2-(2-fluoro-6-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](c2c(F)cccc2OC)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4S,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The InChIKey is YCFANUASSDYOBN-VEASHMQKSA-N. The full InChI is InChI=1S/C22H32FNO4/c1-14-8-9-15-18(12-14)28-19(21-16(23)6-5-7-17(21)27-4)13-22(15,2)24-20(25)10-11-26-3/h5-7,14-15,18-19H,8-13H2,1-4H3,(H,24,25)/t14-,15-,18-,19-,22+/m1/s1.
What are the key properties of N-[(2R,4S,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
N-[(2R,4S,4aS,7R,8aR)-2-(2-fluoro-6-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,4S,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110153092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).