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

C17H26FN5O — CID 176572136

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

(3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile (PubChem CID 176572136) has the molecular formula C17H26FN5O and a molecular weight of 335.43 g/mol. Its IUPAC name is (3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile.

Molecular Properties

• Compound Name: (3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile
• PubChem CID: 176572136
• Molecular Formula: C17H26FN5O
• Molecular Weight: 335.43 g/mol
• Exact Mass: 335.21
• IUPAC Name: (3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile
• SMILES: C[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCC[C@H](C#N)C4)N1C32
• InChI: InChI=1S/C17H26FN5O/c1-10-8-20-16(24)13-5-12(18)6-14-15(13)23(10)17(21-14)22-4-2-3-11(7-19)9-22/h10-15,17,21H,2-6,8-9H2,1H3,(H,20,24)/t10-,11+,12?,13?,14?,15?,17?/m0/s1
• InChIKey: JIFOBOKBCIAXIR-PYUPQFEJSA-N
• XLogP: 0.41
• TPSA: 71.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.43
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile?

The IUPAC name of (3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile (CID 176572136) is (3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile.

What is the SMILES notation for (3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile?

The canonical SMILES for (3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile is C[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCC[C@H](C#N)C4)N1C32.

What is the InChIKey of (3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile?

The InChIKey is JIFOBOKBCIAXIR-PYUPQFEJSA-N. The full InChI is InChI=1S/C17H26FN5O/c1-10-8-20-16(24)13-5-12(18)6-14-15(13)23(10)17(21-14)22-4-2-3-11(7-19)9-22/h10-15,17,21H,2-6,8-9H2,1H3,(H,20,24)/t10-,11+,12?,13?,14?,15?,17?/m0/s1.

What are the key properties of (3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile?

(3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile has a molecular weight of 335.43 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile is sourced from PubChem (CID 176572136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).