N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide

C26H37FN2O3 — CID 110134466

IUPACN-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
SMILESCCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCOCC5)c(F)c4)OCCC31C2
InChIInChI=1S/C26H37FN2O3/c1-4-5-22(30)28-24-25(2,3)18-15-19-23(32-11-8-26(19,24)16-18)17-6-7-21(20(27)14-17)29-9-12-31-13-10-29/h6-7,14,18-19,23-24H,4-5,8-13,15-16H2,1-3H3,(H,28,30)/t18-,19-,23-,24+,26?/m1/s1
InChIKeyYCWHMOSPEBXEBM-AGIHWTAWSA-N
MW444.59 g/mol
LogP4.46
Rot. Bonds5

About N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide

N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide (PubChem CID 110134466) has the molecular formula C26H37FN2O3 and a molecular weight of 444.59 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
PubChem CID110134466
Molecular FormulaC26H37FN2O3
Molecular Weight444.59 g/mol
Exact Mass444.28
IUPAC NameN-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
SMILESCCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCOCC5)c(F)c4)OCCC31C2
InChIInChI=1S/C26H37FN2O3/c1-4-5-22(30)28-24-25(2,3)18-15-19-23(32-11-8-26(19,24)16-18)17-6-7-21(20(27)14-17)29-9-12-31-13-10-29/h6-7,14,18-19,23-24H,4-5,8-13,15-16H2,1-3H3,(H,28,30)/t18-,19-,23-,24+,26?/m1/s1
InChIKeyYCWHMOSPEBXEBM-AGIHWTAWSA-N
XLogP4.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The IUPAC name of N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide (CID 110134466) is N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide is CCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCOCC5)c(F)c4)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The InChIKey is YCWHMOSPEBXEBM-AGIHWTAWSA-N. The full InChI is InChI=1S/C26H37FN2O3/c1-4-5-22(30)28-24-25(2,3)18-15-19-23(32-11-8-26(19,24)16-18)17-6-7-21(20(27)14-17)29-9-12-31-13-10-29/h6-7,14,18-19,23-24H,4-5,8-13,15-16H2,1-3H3,(H,28,30)/t18-,19-,23-,24+,26?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide has a molecular weight of 444.59 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide is sourced from PubChem (CID 110134466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).