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

C20H28FNO3 — CID 110142547

IUPACN-[(2R,4S,4aS,7R,8aR)-2-(4-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCOc1cc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)ccc1F
InChIInChI=1S/C20H28FNO3/c1-12-5-7-15-17(9-12)25-19(11-20(15,3)22-13(2)23)14-6-8-16(21)18(10-14)24-4/h6,8,10,12,15,17,19H,5,7,9,11H2,1-4H3,(H,22,23)/t12-,15-,17-,19-,20+/m1/s1
InChIKeyQELBGXWLHQOTFP-ZMKBQUDASA-N
MW349.45 g/mol
LogP4.00
Rot. Bonds3

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

N-[(2R,4S,4aS,7R,8aR)-2-(4-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (PubChem CID 110142547) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is N-[(2R,4S,4aS,7R,8aR)-2-(4-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4S,4aS,7R,8aR)-2-(4-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
PubChem CID110142547
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC NameN-[(2R,4S,4aS,7R,8aR)-2-(4-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCOc1cc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)ccc1F
InChIInChI=1S/C20H28FNO3/c1-12-5-7-15-17(9-12)25-19(11-20(15,3)22-13(2)23)14-6-8-16(21)18(10-14)24-4/h6,8,10,12,15,17,19H,5,7,9,11H2,1-4H3,(H,22,23)/t12-,15-,17-,19-,20+/m1/s1
InChIKeyQELBGXWLHQOTFP-ZMKBQUDASA-N
XLogP4.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-(4-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-(4-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (CID 110142547) is N-[(2R,4S,4aS,7R,8aR)-2-(4-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4S,4aS,7R,8aR)-2-(4-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4S,4aS,7R,8aR)-2-(4-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is COc1cc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)ccc1F.
What is the InChIKey of N-[(2R,4S,4aS,7R,8aR)-2-(4-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The InChIKey is QELBGXWLHQOTFP-ZMKBQUDASA-N. The full InChI is InChI=1S/C20H28FNO3/c1-12-5-7-15-17(9-12)25-19(11-20(15,3)22-13(2)23)14-6-8-16(21)18(10-14)24-4/h6,8,10,12,15,17,19H,5,7,9,11H2,1-4H3,(H,22,23)/t12-,15-,17-,19-,20+/m1/s1.
What are the key properties of N-[(2R,4S,4aS,7R,8aR)-2-(4-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
N-[(2R,4S,4aS,7R,8aR)-2-(4-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide has a molecular weight of 349.45 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,4aS,7R,8aR)-2-(4-fluoro-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is sourced from PubChem (CID 110142547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).