[(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C23H29F3N2O — CID 54669419

IUPAC[(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESOC[C@H]1[C@@H](c2ccc(C#CC3CC3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN21
InChIInChI=1S/C23H29F3N2O/c24-23(25,26)11-14-27-12-1-2-13-28-20(15-27)22(21(28)16-29)19-9-7-18(8-10-19)6-5-17-3-4-17/h7-10,17,20-22,29H,1-4,11-16H2/t20-,21+,22+/m1/s1
InChIKeyXIISTGTUQJHGNI-FSSWDIPSSA-N
MW406.49 g/mol
LogP3.62
Rot. Bonds4

About [(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54669419) has the molecular formula C23H29F3N2O and a molecular weight of 406.49 g/mol. Its IUPAC name is [(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54669419
Molecular FormulaC23H29F3N2O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name[(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESOC[C@H]1[C@@H](c2ccc(C#CC3CC3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN21
InChIInChI=1S/C23H29F3N2O/c24-23(25,26)11-14-27-12-1-2-13-28-20(15-27)22(21(28)16-29)19-9-7-18(8-10-19)6-5-17-3-4-17/h7-10,17,20-22,29H,1-4,11-16H2/t20-,21+,22+/m1/s1
InChIKeyXIISTGTUQJHGNI-FSSWDIPSSA-N
XLogP3.62
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(8R,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669412
[(8R,9R,10R)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666898
[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666739
4-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667224
4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667223
4-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667227
(8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667354
(8R,9S,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667353
(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667435
[(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669292
[(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669125
(8R,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668123

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54669419) is [(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is OC[C@H]1[C@@H](c2ccc(C#CC3CC3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN21.
What is the InChIKey of [(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is XIISTGTUQJHGNI-FSSWDIPSSA-N. The full InChI is InChI=1S/C23H29F3N2O/c24-23(25,26)11-14-27-12-1-2-13-28-20(15-27)22(21(28)16-29)19-9-7-18(8-10-19)6-5-17-3-4-17/h7-10,17,20-22,29H,1-4,11-16H2/t20-,21+,22+/m1/s1.
What are the key properties of [(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 406.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54669419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).