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

C21H29ClFNO3 — CID 110122966

IUPACN-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-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](c2ccc(F)cc2Cl)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C21H29ClFNO3/c1-13-4-7-16-18(10-13)27-19(15-6-5-14(23)11-17(15)22)12-21(16,2)24-20(25)8-9-26-3/h5-6,11,13,16,18-19H,4,7-10,12H2,1-3H3,(H,24,25)/t13-,16-,18-,19-,21-/m1/s1
InChIKeyHYBWCIKJJUMZMS-UFXVLNHOSA-N
MW397.92 g/mol
LogP4.66
Rot. Bonds5

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

N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide (PubChem CID 110122966) has the molecular formula C21H29ClFNO3 and a molecular weight of 397.92 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
PubChem CID110122966
Molecular FormulaC21H29ClFNO3
Molecular Weight397.92 g/mol
Exact Mass397.18
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-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](c2ccc(F)cc2Cl)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C21H29ClFNO3/c1-13-4-7-16-18(10-13)27-19(15-6-5-14(23)11-17(15)22)12-21(16,2)24-20(25)8-9-26-3/h5-6,11,13,16,18-19H,4,7-10,12H2,1-3H3,(H,24,25)/t13-,16-,18-,19-,21-/m1/s1
InChIKeyHYBWCIKJJUMZMS-UFXVLNHOSA-N
XLogP4.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.92
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide (CID 110122966) is N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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](c2ccc(F)cc2Cl)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The InChIKey is HYBWCIKJJUMZMS-UFXVLNHOSA-N. The full InChI is InChI=1S/C21H29ClFNO3/c1-13-4-7-16-18(10-13)27-19(15-6-5-14(23)11-17(15)22)12-21(16,2)24-20(25)8-9-26-3/h5-6,11,13,16,18-19H,4,7-10,12H2,1-3H3,(H,24,25)/t13-,16-,18-,19-,21-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide has a molecular weight of 397.92 g/mol, XLogP of 4.66, 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,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110122966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).