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

C19H34FN5O — CID 176572168

IUPAC(12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(NCC[C@H]4CCCCN4C)N1C32
InChIInChI=1S/C19H34FN5O/c1-12-11-22-18(26)15-9-13(20)10-16-17(15)25(12)19(23-16)21-7-6-14-5-3-4-8-24(14)2/h12-17,19,21,23H,3-11H2,1-2H3,(H,22,26)/t12-,13?,14+,15?,16?,17?,19?/m0/s1
InChIKeyMMXMLYMFEZWZLN-PWSSKCAXSA-N
MW367.51 g/mol
LogP0.64
Rot. Bonds4

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

(12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572168) has the molecular formula C19H34FN5O and a molecular weight of 367.51 g/mol. Its IUPAC name is (12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name(12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572168
Molecular FormulaC19H34FN5O
Molecular Weight367.51 g/mol
Exact Mass367.27
IUPAC Name(12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(NCC[C@H]4CCCCN4C)N1C32
InChIInChI=1S/C19H34FN5O/c1-12-11-22-18(26)15-9-13(20)10-16-17(15)25(12)19(23-16)21-7-6-14-5-3-4-8-24(14)2/h12-17,19,21,23H,3-11H2,1-2H3,(H,22,26)/t12-,13?,14+,15?,16?,17?,19?/m0/s1
InChIKeyMMXMLYMFEZWZLN-PWSSKCAXSA-N
XLogP0.64
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of (12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572168) is (12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for (12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for (12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is C[C@H]1CNC(=O)C2CC(F)CC3NC(NCC[C@H]4CCCCN4C)N1C32.
What is the InChIKey of (12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is MMXMLYMFEZWZLN-PWSSKCAXSA-N. The full InChI is InChI=1S/C19H34FN5O/c1-12-11-22-18(26)15-9-13(20)10-16-17(15)25(12)19(23-16)21-7-6-14-5-3-4-8-24(14)2/h12-17,19,21,23H,3-11H2,1-2H3,(H,22,26)/t12-,13?,14+,15?,16?,17?,19?/m0/s1.
What are the key properties of (12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
(12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 367.51 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).