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

C21H29F2NO3 — CID 110122971

IUPACN-[(2R,4R,4aS,7R,8aR)-2-(2,3-difluorophenyl)-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(F)c2F)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C21H29F2NO3/c1-13-7-8-15-17(11-13)27-18(14-5-4-6-16(22)20(14)23)12-21(15,2)24-19(25)9-10-26-3/h4-6,13,15,17-18H,7-12H2,1-3H3,(H,24,25)/t13-,15-,17-,18-,21-/m1/s1
InChIKeyXKVYBWDAJYFCOC-VIEUHXQJSA-N
MW381.46 g/mol
LogP4.14
Rot. Bonds5

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

N-[(2R,4R,4aS,7R,8aR)-2-(2,3-difluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide (PubChem CID 110122971) has the molecular formula C21H29F2NO3 and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-2-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
PubChem CID110122971
Molecular FormulaC21H29F2NO3
Molecular Weight381.46 g/mol
Exact Mass381.21
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-2-(2,3-difluorophenyl)-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(F)c2F)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C21H29F2NO3/c1-13-7-8-15-17(11-13)27-18(14-5-4-6-16(22)20(14)23)12-21(15,2)24-19(25)9-10-26-3/h4-6,13,15,17-18H,7-12H2,1-3H3,(H,24,25)/t13-,15-,17-,18-,21-/m1/s1
InChIKeyXKVYBWDAJYFCOC-VIEUHXQJSA-N
XLogP4.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R,4R,4aS,7R,8aR)-2-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide (CID 110122971) is N-[(2R,4R,4aS,7R,8aR)-2-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-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(F)c2F)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-2-(2,3-difluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The InChIKey is XKVYBWDAJYFCOC-VIEUHXQJSA-N. The full InChI is InChI=1S/C21H29F2NO3/c1-13-7-8-15-17(11-13)27-18(14-5-4-6-16(22)20(14)23)12-21(15,2)24-19(25)9-10-26-3/h4-6,13,15,17-18H,7-12H2,1-3H3,(H,24,25)/t13-,15-,17-,18-,21-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-2-(2,3-difluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
N-[(2R,4R,4aS,7R,8aR)-2-(2,3-difluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide has a molecular weight of 381.46 g/mol, XLogP of 4.14, 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-(2,3-difluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110122971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).