(11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C16H25F3N4O — CID 176572180

IUPAC(11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@@H]1CN2C3C(CC(F)CC3C(=O)N1)NC2N1CCC(F)(F)CC1
InChIInChI=1S/C16H25F3N4O/c1-9-8-23-13-11(14(24)20-9)6-10(17)7-12(13)21-15(23)22-4-2-16(18,19)3-5-22/h9-13,15,21H,2-8H2,1H3,(H,20,24)/t9-,10?,11?,12?,13?,15?/m1/s1
InChIKeyUBFZSZDANYLKCR-LHALRJPCSA-N
MW346.40 g/mol
LogP0.91
Rot. Bonds1

About (11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

(11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572180) has the molecular formula C16H25F3N4O and a molecular weight of 346.40 g/mol. Its IUPAC name is (11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name(11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572180
Molecular FormulaC16H25F3N4O
Molecular Weight346.40 g/mol
Exact Mass346.20
IUPAC Name(11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@@H]1CN2C3C(CC(F)CC3C(=O)N1)NC2N1CCC(F)(F)CC1
InChIInChI=1S/C16H25F3N4O/c1-9-8-23-13-11(14(24)20-9)6-10(17)7-12(13)21-15(23)22-4-2-16(18,19)3-5-22/h9-13,15,21H,2-8H2,1H3,(H,20,24)/t9-,10?,11?,12?,13?,15?/m1/s1
InChIKeyUBFZSZDANYLKCR-LHALRJPCSA-N
XLogP0.91
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of (11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572180) is (11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for (11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for (11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is C[C@@H]1CN2C3C(CC(F)CC3C(=O)N1)NC2N1CCC(F)(F)CC1.
What is the InChIKey of (11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is UBFZSZDANYLKCR-LHALRJPCSA-N. The full InChI is InChI=1S/C16H25F3N4O/c1-9-8-23-13-11(14(24)20-9)6-10(17)7-12(13)21-15(23)22-4-2-16(18,19)3-5-22/h9-13,15,21H,2-8H2,1H3,(H,20,24)/t9-,10?,11?,12?,13?,15?/m1/s1.
What are the key properties of (11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
(11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 346.40 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).