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

C22H32FNO3 — CID 110122985

IUPACN-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
SMILESCOc1cccc(F)c1[C@H]1C[C@@](C)(NC(=O)C(C)C)[C@@H]2CC[C@@H](C)C[C@H]2O1
InChIInChI=1S/C22H32FNO3/c1-13(2)21(25)24-22(4)12-19(20-16(23)7-6-8-17(20)26-5)27-18-11-14(3)9-10-15(18)22/h6-8,13-15,18-19H,9-12H2,1-5H3,(H,24,25)/t14-,15-,18-,19-,22-/m1/s1
InChIKeyFYVLWGYUFDUDLH-VACFCZKPSA-N
MW377.50 g/mol
LogP4.63
Rot. Bonds4

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

N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide (PubChem CID 110122985) has the molecular formula C22H32FNO3 and a molecular weight of 377.50 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-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-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
PubChem CID110122985
Molecular FormulaC22H32FNO3
Molecular Weight377.50 g/mol
Exact Mass377.24
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
SMILESCOc1cccc(F)c1[C@H]1C[C@@](C)(NC(=O)C(C)C)[C@@H]2CC[C@@H](C)C[C@H]2O1
InChIInChI=1S/C22H32FNO3/c1-13(2)21(25)24-22(4)12-19(20-16(23)7-6-8-17(20)26-5)27-18-11-14(3)9-10-15(18)22/h6-8,13-15,18-19H,9-12H2,1-5H3,(H,24,25)/t14-,15-,18-,19-,22-/m1/s1
InChIKeyFYVLWGYUFDUDLH-VACFCZKPSA-N
XLogP4.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-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-fluoro-6-methoxyphenyl)-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-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide (CID 110122985) is N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-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-fluoro-6-methoxyphenyl)-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-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide is COc1cccc(F)c1[C@H]1C[C@@](C)(NC(=O)C(C)C)[C@@H]2CC[C@@H](C)C[C@H]2O1.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
The InChIKey is FYVLWGYUFDUDLH-VACFCZKPSA-N. The full InChI is InChI=1S/C22H32FNO3/c1-13(2)21(25)24-22(4)12-19(20-16(23)7-6-8-17(20)26-5)27-18-11-14(3)9-10-15(18)22/h6-8,13-15,18-19H,9-12H2,1-5H3,(H,24,25)/t14-,15-,18-,19-,22-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
N-[(2R,4R,4aS,7R,8aR)-2-(2-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide has a molecular weight of 377.50 g/mol, XLogP of 4.63, 4 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-fluoro-6-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110122985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).