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

C23H33FN2O3 — CID 110122986

IUPACN-[(2R,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](C[C@@]2(C)NC(=O)C)C3=CC(=C(C=C3)N4CCOCC4)F
InChIInChI=1S/C23H33FN2O3/c1-15-4-6-18-21(12-15)29-22(14-23(18,3)25-16(2)27)17-5-7-20(19(24)13-17)26-8-10-28-11-9-26/h5,7,13,15,18,21-22H,4,6,8-12,14H2,1-3H3,(H,25,27)/t15-,18-,21-,22-,23-/m1/s1
InChIKeyMGFIWVLLNCXENP-SPWZGRHWSA-N
MW404.50 g/mol
LogP3.30
Rot. Bonds3

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

N-[(2R,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (PubChem CID 110122986) has the molecular formula C23H33FN2O3 and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
PubChem CID110122986
Molecular FormulaC23H33FN2O3
Molecular Weight404.50 g/mol
Exact Mass404.25
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](C[C@@]2(C)NC(=O)C)C3=CC(=C(C=C3)N4CCOCC4)F
InChIInChI=1S/C23H33FN2O3/c1-15-4-6-18-21(12-15)29-22(14-23(18,3)25-16(2)27)17-5-7-20(19(24)13-17)26-8-10-28-11-9-26/h5,7,13,15,18,21-22H,4,6,8-12,14H2,1-3H3,(H,25,27)/t15-,18-,21-,22-,23-/m1/s1
InChIKeyMGFIWVLLNCXENP-SPWZGRHWSA-N
XLogP3.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity584

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-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,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (CID 110122986) is N-[(2R,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](C[C@@]2(C)NC(=O)C)C3=CC(=C(C=C3)N4CCOCC4)F.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The InChIKey is MGFIWVLLNCXENP-SPWZGRHWSA-N. The full InChI is InChI=1S/C23H33FN2O3/c1-15-4-6-18-21(12-15)29-22(14-23(18,3)25-16(2)27)17-5-7-20(19(24)13-17)26-8-10-28-11-9-26/h5,7,13,15,18,21-22H,4,6,8-12,14H2,1-3H3,(H,25,27)/t15-,18-,21-,22-,23-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
N-[(2R,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide has a molecular weight of 404.50 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7R,8aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is sourced from PubChem (CID 110122986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).