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

C21H30FNO2 — CID 110142444

IUPACN-[(2R,4R,4aS,7R,8aR)-2-(2-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](c2ccccc2F)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C21H30FNO2/c1-13(2)20(24)23-21(4)12-19(15-7-5-6-8-17(15)22)25-18-11-14(3)9-10-16(18)21/h5-8,13-14,16,18-19H,9-12H2,1-4H3,(H,23,24)/t14-,16-,18-,19-,21-/m1/s1
InChIKeyPJZJLIXGBICXAI-PZBVGEIHSA-N
MW347.47 g/mol
LogP4.62
Rot. Bonds3

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

N-[(2R,4R,4aS,7R,8aR)-2-(2-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide (PubChem CID 110142444) has the molecular formula C21H30FNO2 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-2-(2-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7R,8aR)-2-(2-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
PubChem CID110142444
Molecular FormulaC21H30FNO2
Molecular Weight347.47 g/mol
Exact Mass347.23
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-2-(2-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](c2ccccc2F)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C21H30FNO2/c1-13(2)20(24)23-21(4)12-19(15-7-5-6-8-17(15)22)25-18-11-14(3)9-10-16(18)21/h5-8,13-14,16,18-19H,9-12H2,1-4H3,(H,23,24)/t14-,16-,18-,19-,21-/m1/s1
InChIKeyPJZJLIXGBICXAI-PZBVGEIHSA-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,4R,4aS,7R,8aR)-2-(2-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(2-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(2-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide (CID 110142444) is N-[(2R,4R,4aS,7R,8aR)-2-(2-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,4R,4aS,7R,8aR)-2-(2-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2R,4R,4aS,7R,8aR)-2-(2-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](c2ccccc2F)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-2-(2-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
The InChIKey is PJZJLIXGBICXAI-PZBVGEIHSA-N. The full InChI is InChI=1S/C21H30FNO2/c1-13(2)20(24)23-21(4)12-19(15-7-5-6-8-17(15)22)25-18-11-14(3)9-10-16(18)21/h5-8,13-14,16,18-19H,9-12H2,1-4H3,(H,23,24)/t14-,16-,18-,19-,21-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-2-(2-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
N-[(2R,4R,4aS,7R,8aR)-2-(2-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,4R,4aS,7R,8aR)-2-(2-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110142444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).