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

C26H37FN2O3 — CID 124946317

IUPACN-[(1S,5S,6S,8R,10S)-5-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCc1cc(N2CCCC2)c(F)cc1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(=O)CCO
InChIInChI=1S/C26H37FN2O3/c1-16-12-21(29-8-4-5-9-29)20(27)14-18(16)23-19-13-17-15-26(19,7-11-32-23)24(25(17,2)3)28-22(31)6-10-30/h12,14,17,19,23-24,30H,4-11,13,15H2,1-3H3,(H,28,31)/t17-,19-,23-,24+,26-/m1/s1
InChIKeyBXJMNSRJJQOISJ-WECLKUPWSA-N
MW444.59 g/mol
LogP4.12
Rot. Bonds5

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

N-[(1S,5S,6S,8R,10S)-5-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (PubChem CID 124946317) has the molecular formula C26H37FN2O3 and a molecular weight of 444.59 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-5-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-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-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
PubChem CID124946317
Molecular FormulaC26H37FN2O3
Molecular Weight444.59 g/mol
Exact Mass444.28
IUPAC NameN-[(1S,5S,6S,8R,10S)-5-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCc1cc(N2CCCC2)c(F)cc1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(=O)CCO
InChIInChI=1S/C26H37FN2O3/c1-16-12-21(29-8-4-5-9-29)20(27)14-18(16)23-19-13-17-15-26(19,7-11-32-23)24(25(17,2)3)28-22(31)6-10-30/h12,14,17,19,23-24,30H,4-11,13,15H2,1-3H3,(H,28,31)/t17-,19-,23-,24+,26-/m1/s1
InChIKeyBXJMNSRJJQOISJ-WECLKUPWSA-N
XLogP4.12
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-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-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (CID 124946317) is N-[(1S,5S,6S,8R,10S)-5-(5-fluoro-2-methyl-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-[(1S,5S,6S,8R,10S)-5-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-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-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is Cc1cc(N2CCCC2)c(F)cc1[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-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The InChIKey is BXJMNSRJJQOISJ-WECLKUPWSA-N. The full InChI is InChI=1S/C26H37FN2O3/c1-16-12-21(29-8-4-5-9-29)20(27)14-18(16)23-19-13-17-15-26(19,7-11-32-23)24(25(17,2)3)28-22(31)6-10-30/h12,14,17,19,23-24,30H,4-11,13,15H2,1-3H3,(H,28,31)/t17-,19-,23-,24+,26-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-5-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
N-[(1S,5S,6S,8R,10S)-5-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide has a molecular weight of 444.59 g/mol, XLogP of 4.12, 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-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is sourced from PubChem (CID 124946317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).