N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide

C22H30FNO4 — CID 110134454

IUPACN-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCOc1ccc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CCO)c(F)c1
InChIInChI=1S/C22H30FNO4/c1-21(2)13-10-16-19(15-5-4-14(27-3)11-17(15)23)28-9-7-22(16,12-13)20(21)24-18(26)6-8-25/h4-5,11,13,16,19-20,25H,6-10,12H2,1-3H3,(H,24,26)/t13-,16-,19-,20+,22?/m1/s1
InChIKeyVNCGKEBNKLJASY-GGTVBVTGSA-N
MW391.48 g/mol
LogP3.22
Rot. Bonds5

About N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide

N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (PubChem CID 110134454) has the molecular formula C22H30FNO4 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
PubChem CID110134454
Molecular FormulaC22H30FNO4
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC NameN-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCOc1ccc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CCO)c(F)c1
InChIInChI=1S/C22H30FNO4/c1-21(2)13-10-16-19(15-5-4-14(27-3)11-17(15)23)28-9-7-22(16,12-13)20(21)24-18(26)6-8-25/h4-5,11,13,16,19-20,25H,6-10,12H2,1-3H3,(H,24,26)/t13-,16-,19-,20+,22?/m1/s1
InChIKeyVNCGKEBNKLJASY-GGTVBVTGSA-N
XLogP3.22
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide with MolForge

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Related Compounds

N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
CID 110134977
N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 124996654
N-[(1S,5S,6S,8R,10R)-5-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
CID 125018618
N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
CID 125021437
N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 125012125
N-[(5S,6S,8R,10S)-5-(2,5-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
CID 110134335
N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
CID 124975770
N-[(5S,6S,8R,10S)-5-(2,5-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110134334
N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
CID 110134291
N-[(5S,6S,8R,10S)-5-(4-fluoro-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110134385
N-[(5R,6S,8R,10S)-9,9-dimethyl-5-propan-2-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
CID 110153174
N-[(1S,5S,6S,8R,10R)-5-(2-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124952606

Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (CID 110134454) is N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is COc1ccc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CCO)c(F)c1.
What is the InChIKey of N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The InChIKey is VNCGKEBNKLJASY-GGTVBVTGSA-N. The full InChI is InChI=1S/C22H30FNO4/c1-21(2)13-10-16-19(15-5-4-14(27-3)11-17(15)23)28-9-7-22(16,12-13)20(21)24-18(26)6-8-25/h4-5,11,13,16,19-20,25H,6-10,12H2,1-3H3,(H,24,26)/t13-,16-,19-,20+,22?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide has a molecular weight of 391.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is sourced from PubChem (CID 110134454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).