(12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C16H28FN5O — CID 176572183

IUPAC(12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCN(C)CC4)N1C32
InChIInChI=1S/C16H28FN5O/c1-10-9-18-15(23)12-7-11(17)8-13-14(12)22(10)16(19-13)21-5-3-20(2)4-6-21/h10-14,16,19H,3-9H2,1-2H3,(H,18,23)/t10-,11?,12?,13?,14?,16?/m0/s1
InChIKeyLNNHEWCLNHCHKJ-BSTQEOMGSA-N
MW325.43 g/mol
LogP-0.57
Rot. Bonds1

About (12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

(12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572183) has the molecular formula C16H28FN5O and a molecular weight of 325.43 g/mol. Its IUPAC name is (12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name(12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572183
Molecular FormulaC16H28FN5O
Molecular Weight325.43 g/mol
Exact Mass325.23
IUPAC Name(12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCN(C)CC4)N1C32
InChIInChI=1S/C16H28FN5O/c1-10-9-18-15(23)12-7-11(17)8-13-14(12)22(10)16(19-13)21-5-3-20(2)4-6-21/h10-14,16,19H,3-9H2,1-2H3,(H,18,23)/t10-,11?,12?,13?,14?,16?/m0/s1
InChIKeyLNNHEWCLNHCHKJ-BSTQEOMGSA-N
XLogP-0.57
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of (12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572183) is (12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for (12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for (12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is C[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCN(C)CC4)N1C32.
What is the InChIKey of (12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is LNNHEWCLNHCHKJ-BSTQEOMGSA-N. The full InChI is InChI=1S/C16H28FN5O/c1-10-9-18-15(23)12-7-11(17)8-13-14(12)22(10)16(19-13)21-5-3-20(2)4-6-21/h10-14,16,19H,3-9H2,1-2H3,(H,18,23)/t10-,11?,12?,13?,14?,16?/m0/s1.
What are the key properties of (12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
(12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 325.43 g/mol, XLogP of -0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).