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]-3-methoxypropanamide

C25H37FN2O4 — CID 110122987

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]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@]1(C)C[C@H](c2ccc(N3CCOCC3)c(F)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C25H37FN2O4/c1-17-4-6-19-22(14-17)32-23(16-25(19,2)27-24(29)8-11-30-3)18-5-7-21(20(26)15-18)28-9-12-31-13-10-28/h5,7,15,17,19,22-23H,4,6,8-14,16H2,1-3H3,(H,27,29)/t17-,19-,22-,23-,25-/m1/s1
InChIKeyXRESFXBIRBRRSA-RPMDWDEOSA-N
MW448.58 g/mol
LogP3.84
Rot. Bonds6

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]-3-methoxypropanamide

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]-3-methoxypropanamide (PubChem CID 110122987) has the molecular formula C25H37FN2O4 and a molecular weight of 448.58 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]-3-methoxypropanamide.

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]-3-methoxypropanamide
PubChem CID110122987
Molecular FormulaC25H37FN2O4
Molecular Weight448.58 g/mol
Exact Mass448.27
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]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@]1(C)C[C@H](c2ccc(N3CCOCC3)c(F)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C25H37FN2O4/c1-17-4-6-19-22(14-17)32-23(16-25(19,2)27-24(29)8-11-30-3)18-5-7-21(20(26)15-18)28-9-12-31-13-10-28/h5,7,15,17,19,22-23H,4,6,8-14,16H2,1-3H3,(H,27,29)/t17-,19-,22-,23-,25-/m1/s1
InChIKeyXRESFXBIRBRRSA-RPMDWDEOSA-N
XLogP3.84
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.84
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]-3-methoxypropanamide 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]-3-methoxypropanamide?
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]-3-methoxypropanamide (CID 110122987) 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]-3-methoxypropanamide.
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]-3-methoxypropanamide?
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]-3-methoxypropanamide is COCCC(=O)N[C@]1(C)C[C@H](c2ccc(N3CCOCC3)c(F)c2)O[C@@H]2C[C@H](C)CC[C@H]21.
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]-3-methoxypropanamide?
The InChIKey is XRESFXBIRBRRSA-RPMDWDEOSA-N. The full InChI is InChI=1S/C25H37FN2O4/c1-17-4-6-19-22(14-17)32-23(16-25(19,2)27-24(29)8-11-30-3)18-5-7-21(20(26)15-18)28-9-12-31-13-10-28/h5,7,15,17,19,22-23H,4,6,8-14,16H2,1-3H3,(H,27,29)/t17-,19-,22-,23-,25-/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]-3-methoxypropanamide?
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]-3-methoxypropanamide has a molecular weight of 448.58 g/mol, XLogP of 3.84, 6 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]-3-methoxypropanamide is sourced from PubChem (CID 110122987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).