2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C12H21FN4O — CID 176572122

IUPAC2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESCCNC1NC2CC(F)CC3C(=O)NCCN1C23
InChIInChI=1S/C12H21FN4O/c1-2-14-12-16-9-6-7(13)5-8-10(9)17(12)4-3-15-11(8)18/h7-10,12,14,16H,2-6H2,1H3,(H,15,18)
InChIKeySAOGKBQDQNYSPZ-UHFFFAOYSA-N
MW256.32 g/mol
LogP-0.60
Rot. Bonds2

About 2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572122) has the molecular formula C12H21FN4O and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572122
Molecular FormulaC12H21FN4O
Molecular Weight256.32 g/mol
Exact Mass256.17
IUPAC Name2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESCCNC1NC2CC(F)CC3C(=O)NCCN1C23
InChIInChI=1S/C12H21FN4O/c1-2-14-12-16-9-6-7(13)5-8-10(9)17(12)4-3-15-11(8)18/h7-10,12,14,16H,2-6H2,1H3,(H,15,18)
InChIKeySAOGKBQDQNYSPZ-UHFFFAOYSA-N
XLogP-0.60
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(6-Fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile
CID 176572123
12-Cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572125
6-Fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572132
(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
(12S)-12-ethyl-6-fluoro-2-morpholin-4-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572138
6-Fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572142
(12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572148
(12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572149
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
(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
(11R)-6-fluoro-11-methyl-2-morpholin-4-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572156
2-[3-[2-(Dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572162

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of 2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572122) is 2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for 2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for 2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is CCNC1NC2CC(F)CC3C(=O)NCCN1C23.
What is the InChIKey of 2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is SAOGKBQDQNYSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4O/c1-2-14-12-16-9-6-7(13)5-8-10(9)17(12)4-3-15-11(8)18/h7-10,12,14,16H,2-6H2,1H3,(H,15,18).
What are the key properties of 2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 256.32 g/mol, XLogP of -0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).