N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide

C22H30FNO4 — CID 125025959

IUPACN-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCOc1cccc(F)c1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(=O)CCO
InChIInChI=1S/C22H30FNO4/c1-21(2)13-11-14-19(18-15(23)5-4-6-16(18)27-3)28-10-8-22(14,12-13)20(21)24-17(26)7-9-25/h4-6,13-14,19-20,25H,7-12H2,1-3H3,(H,24,26)/t13-,14-,19+,20+,22-/m1/s1
InChIKeyZQGFUMKJGDPWGT-QKKGXHDOSA-N
MW391.48 g/mol
LogP3.22
Rot. Bonds5

About N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide

N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (PubChem CID 125025959) has the molecular formula C22H30FNO4 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
PubChem CID125025959
Molecular FormulaC22H30FNO4
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC NameN-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCOc1cccc(F)c1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(=O)CCO
InChIInChI=1S/C22H30FNO4/c1-21(2)13-11-14-19(18-15(23)5-4-6-16(18)27-3)28-10-8-22(14,12-13)20(21)24-17(26)7-9-25/h4-6,13-14,19-20,25H,7-12H2,1-3H3,(H,24,26)/t13-,14-,19+,20+,22-/m1/s1
InChIKeyZQGFUMKJGDPWGT-QKKGXHDOSA-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-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-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-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 124992997
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
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-[(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
3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 125016414
3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110134348
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-[(1S,5S,6S,8R,10R)-5-(2-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124952606
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-[(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,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
CID 124951951

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (CID 125025959) is N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is COc1cccc(F)c1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(=O)CCO.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The InChIKey is ZQGFUMKJGDPWGT-QKKGXHDOSA-N. The full InChI is InChI=1S/C22H30FNO4/c1-21(2)13-11-14-19(18-15(23)5-4-6-16(18)27-3)28-10-8-22(14,12-13)20(21)24-17(26)7-9-25/h4-6,13-14,19-20,25H,7-12H2,1-3H3,(H,24,26)/t13-,14-,19+,20+,22-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-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-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is sourced from PubChem (CID 125025959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).