3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C11H10FN3O — CID 67134330

IUPAC3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNCC1Cn2c(=O)ccc3ncc(F)c1c32
InChIInChI=1S/C11H10FN3O/c12-7-4-14-8-1-2-9(16)15-5-6(3-13)10(7)11(8)15/h1-2,4,6H,3,5,13H2
InChIKeyYZVIFTICUBSUOV-UHFFFAOYSA-N
MW219.22 g/mol
LogP0.59
Rot. Bonds1

About 3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 67134330) has the molecular formula C11H10FN3O and a molecular weight of 219.22 g/mol. Its IUPAC name is 3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID67134330
Molecular FormulaC11H10FN3O
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNCC1Cn2c(=O)ccc3ncc(F)c1c32
InChIInChI=1S/C11H10FN3O/c12-7-4-14-8-1-2-9(16)15-5-6(3-13)10(7)11(8)15/h1-2,4,6H,3,5,13H2
InChIKeyYZVIFTICUBSUOV-UHFFFAOYSA-N
XLogP0.59
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one with MolForge

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Related Compounds

(3R)-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 24872164
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 74340551
(3R)-3-[[4-(2,3-dihydrofuro[2,3-c]pyridin-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 24872286
3-[[(3S,4R)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 24872404
5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride
CID 68682891
7-fluoro-6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 24873206
3-[[(2S)-2-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]morpholin-4-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride
CID 68719391
(5R)-5-[[[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methylamino]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 90149757
(3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 24873324
(5R)-5-[[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methylamino]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 45381006
7-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-1H-pyrido[3,4-b][1,4]oxazin-2-one
CID 24872167
(3R)-3-amino-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 67351939

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of 3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 67134330) is 3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for 3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for 3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is NCC1Cn2c(=O)ccc3ncc(F)c1c32.
What is the InChIKey of 3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is YZVIFTICUBSUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O/c12-7-4-14-8-1-2-9(16)15-5-6(3-13)10(7)11(8)15/h1-2,4,6H,3,5,13H2.
What are the key properties of 3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 219.22 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 67134330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).