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

C25H35FN2O3 — CID 110135001

IUPACN-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCCC5)c(F)c4)OCCC3(C2)[C@@H]1NC(=O)CCO
InChIInChI=1S/C25H35FN2O3/c1-24(2)17-14-18-22(16-5-6-20(19(26)13-16)28-9-3-4-10-28)31-12-8-25(18,15-17)23(24)27-21(30)7-11-29/h5-6,13,17-18,22-23,29H,3-4,7-12,14-15H2,1-2H3,(H,27,30)/t17-,18-,22-,23-,25?/m1/s1
InChIKeyZAOSYUZGPXTJNQ-DIOWLYDPSA-N
MW430.56 g/mol
LogP3.81
Rot. Bonds5

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

N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (PubChem CID 110135001) has the molecular formula C25H35FN2O3 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
PubChem CID110135001
Molecular FormulaC25H35FN2O3
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC NameN-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCCC5)c(F)c4)OCCC3(C2)[C@@H]1NC(=O)CCO
InChIInChI=1S/C25H35FN2O3/c1-24(2)17-14-18-22(16-5-6-20(19(26)13-16)28-9-3-4-10-28)31-12-8-25(18,15-17)23(24)27-21(30)7-11-29/h5-6,13,17-18,22-23,29H,3-4,7-12,14-15H2,1-2H3,(H,27,30)/t17-,18-,22-,23-,25?/m1/s1
InChIKeyZAOSYUZGPXTJNQ-DIOWLYDPSA-N
XLogP3.81
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (CID 110135001) is N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-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,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is CC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCCC5)c(F)c4)OCCC3(C2)[C@@H]1NC(=O)CCO.
What is the InChIKey of N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The InChIKey is ZAOSYUZGPXTJNQ-DIOWLYDPSA-N. The full InChI is InChI=1S/C25H35FN2O3/c1-24(2)17-14-18-22(16-5-6-20(19(26)13-16)28-9-3-4-10-28)31-12-8-25(18,15-17)23(24)27-21(30)7-11-29/h5-6,13,17-18,22-23,29H,3-4,7-12,14-15H2,1-2H3,(H,27,30)/t17-,18-,22-,23-,25?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide has a molecular weight of 430.56 g/mol, XLogP of 3.81, 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,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is sourced from PubChem (CID 110135001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).