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

C21H30FNO2 — CID 110142517

IUPACN-[(2R,4S,4aS,7R,8aR)-2-(3-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@]1(C)C[C@H](c2cccc(F)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C21H30FNO2/c1-13(2)20(24)23-21(4)12-19(15-6-5-7-16(22)11-15)25-18-10-14(3)8-9-17(18)21/h5-7,11,13-14,17-19H,8-10,12H2,1-4H3,(H,23,24)/t14-,17-,18-,19-,21+/m1/s1
InChIKeyKOXPSGWQGNEMFD-LUXPHIFBSA-N
MW347.47 g/mol
LogP4.62
Rot. Bonds3

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

N-[(2R,4S,4aS,7R,8aR)-2-(3-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide (PubChem CID 110142517) has the molecular formula C21H30FNO2 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-[(2R,4S,4aS,7R,8aR)-2-(3-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R,4S,4aS,7R,8aR)-2-(3-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
PubChem CID110142517
Molecular FormulaC21H30FNO2
Molecular Weight347.47 g/mol
Exact Mass347.23
IUPAC NameN-[(2R,4S,4aS,7R,8aR)-2-(3-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@]1(C)C[C@H](c2cccc(F)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C21H30FNO2/c1-13(2)20(24)23-21(4)12-19(15-6-5-7-16(22)11-15)25-18-10-14(3)8-9-17(18)21/h5-7,11,13-14,17-19H,8-10,12H2,1-4H3,(H,23,24)/t14-,17-,18-,19-,21+/m1/s1
InChIKeyKOXPSGWQGNEMFD-LUXPHIFBSA-N
XLogP4.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
CID 110142465
N-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide
CID 110142451
N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-pyrazol-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
CID 110153021
N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110142456
N-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110142521
N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110153019
3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid
CID 110158655
N-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110143804
N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110153065
N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide
CID 110145763
N-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110142510
2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid
CID 110142559

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-(3-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-(3-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide (CID 110142517) is N-[(2R,4S,4aS,7R,8aR)-2-(3-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2R,4S,4aS,7R,8aR)-2-(3-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2R,4S,4aS,7R,8aR)-2-(3-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide is CC(C)C(=O)N[C@@]1(C)C[C@H](c2cccc(F)c2)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4S,4aS,7R,8aR)-2-(3-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
The InChIKey is KOXPSGWQGNEMFD-LUXPHIFBSA-N. The full InChI is InChI=1S/C21H30FNO2/c1-13(2)20(24)23-21(4)12-19(15-6-5-7-16(22)11-15)25-18-10-14(3)8-9-17(18)21/h5-7,11,13-14,17-19H,8-10,12H2,1-4H3,(H,23,24)/t14-,17-,18-,19-,21+/m1/s1.
What are the key properties of N-[(2R,4S,4aS,7R,8aR)-2-(3-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
N-[(2R,4S,4aS,7R,8aR)-2-(3-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide has a molecular weight of 347.47 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,4aS,7R,8aR)-2-(3-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110142517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).