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

C20H36FN5O — CID 176572155

IUPAC(12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCC(CCN(C)C)CC4)N1C32
InChIInChI=1S/C20H36FN5O/c1-13-12-22-19(27)16-10-15(21)11-17-18(16)26(13)20(23-17)25-8-5-14(6-9-25)4-7-24(2)3/h13-18,20,23H,4-12H2,1-3H3,(H,22,27)/t13-,15?,16?,17?,18?,20?/m0/s1
InChIKeyBTODGMOYLMKHSH-OAMWCXBBSA-N
MW381.54 g/mol
LogP0.84
Rot. Bonds4

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

(12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572155) has the molecular formula C20H36FN5O and a molecular weight of 381.54 g/mol. Its IUPAC name is (12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name(12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572155
Molecular FormulaC20H36FN5O
Molecular Weight381.54 g/mol
Exact Mass381.29
IUPAC Name(12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCC(CCN(C)C)CC4)N1C32
InChIInChI=1S/C20H36FN5O/c1-13-12-22-19(27)16-10-15(21)11-17-18(16)26(13)20(23-17)25-8-5-14(6-9-25)4-7-24(2)3/h13-18,20,23H,4-12H2,1-3H3,(H,22,27)/t13-,15?,16?,17?,18?,20?/m0/s1
InChIKeyBTODGMOYLMKHSH-OAMWCXBBSA-N
XLogP0.84
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of (12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572155) is (12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for (12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for (12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is C[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCC(CCN(C)C)CC4)N1C32.
What is the InChIKey of (12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is BTODGMOYLMKHSH-OAMWCXBBSA-N. The full InChI is InChI=1S/C20H36FN5O/c1-13-12-22-19(27)16-10-15(21)11-17-18(16)26(13)20(23-17)25-8-5-14(6-9-25)4-7-24(2)3/h13-18,20,23H,4-12H2,1-3H3,(H,22,27)/t13-,15?,16?,17?,18?,20?/m0/s1.
What are the key properties of (12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
(12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 381.54 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).