(1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C20H26F3N3O4 — CID 54660886

IUPAC(1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2CC1CCOCC1
InChIInChI=1S/C20H26F3N3O4/c21-20(22,23)11-24-19(29)17-13(10-27)15-9-25-14(2-1-3-16(25)28)18(17)26(15)8-12-4-6-30-7-5-12/h1-3,12-13,15,17-18,27H,4-11H2,(H,24,29)/t13-,15-,17+,18+/m0/s1
InChIKeyJCHPDHQIJOTZMY-OXXUSNJHSA-N
MW429.44 g/mol
LogP0.92
Rot. Bonds5

About (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54660886) has the molecular formula C20H26F3N3O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54660886
Molecular FormulaC20H26F3N3O4
Molecular Weight429.44 g/mol
Exact Mass429.19
IUPAC Name(1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2CC1CCOCC1
InChIInChI=1S/C20H26F3N3O4/c21-20(22,23)11-24-19(29)17-13(10-27)15-9-25-14(2-1-3-16(25)28)18(17)26(15)8-12-4-6-30-7-5-12/h1-3,12-13,15,17-18,27H,4-11H2,(H,24,29)/t13-,15-,17+,18+/m0/s1
InChIKeyJCHPDHQIJOTZMY-OXXUSNJHSA-N
XLogP0.92
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54660886) is (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is O=C(NCC(F)(F)F)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2CC1CCOCC1.
What is the InChIKey of (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is JCHPDHQIJOTZMY-OXXUSNJHSA-N. The full InChI is InChI=1S/C20H26F3N3O4/c21-20(22,23)11-24-19(29)17-13(10-27)15-9-25-14(2-1-3-16(25)28)18(17)26(15)8-12-4-6-30-7-5-12/h1-3,12-13,15,17-18,27H,4-11H2,(H,24,29)/t13-,15-,17+,18+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54660886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).