2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile

C18H28FN5O — CID 176572152

IUPAC2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCC[C@H](CC#N)C4)N1C32
InChIInChI=1S/C18H28FN5O/c1-11-9-21-17(25)14-7-13(19)8-15-16(14)24(11)18(22-15)23-6-2-3-12(10-23)4-5-20/h11-16,18,22H,2-4,6-10H2,1H3,(H,21,25)/t11-,12+,13?,14?,15?,16?,18?/m0/s1
InChIKeyZRMTUHPVFRMNFU-SDUIDDMDSA-N
MW349.45 g/mol
LogP0.80
Rot. Bonds2

About 2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile

2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile (PubChem CID 176572152) has the molecular formula C18H28FN5O and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile
PubChem CID176572152
Molecular FormulaC18H28FN5O
Molecular Weight349.45 g/mol
Exact Mass349.23
IUPAC Name2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCC[C@H](CC#N)C4)N1C32
InChIInChI=1S/C18H28FN5O/c1-11-9-21-17(25)14-7-13(19)8-15-16(14)24(11)18(22-15)23-6-2-3-12(10-23)4-5-20/h11-16,18,22H,2-4,6-10H2,1H3,(H,21,25)/t11-,12+,13?,14?,15?,16?,18?/m0/s1
InChIKeyZRMTUHPVFRMNFU-SDUIDDMDSA-N
XLogP0.80
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile?
The IUPAC name of 2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile (CID 176572152) is 2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile?
The canonical SMILES for 2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile is C[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCC[C@H](CC#N)C4)N1C32.
What is the InChIKey of 2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile?
The InChIKey is ZRMTUHPVFRMNFU-SDUIDDMDSA-N. The full InChI is InChI=1S/C18H28FN5O/c1-11-9-21-17(25)14-7-13(19)8-15-16(14)24(11)18(22-15)23-6-2-3-12(10-23)4-5-20/h11-16,18,22H,2-4,6-10H2,1H3,(H,21,25)/t11-,12+,13?,14?,15?,16?,18?/m0/s1.
What are the key properties of 2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile?
2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile has a molecular weight of 349.45 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile is sourced from PubChem (CID 176572152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).