(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

C20H27FN4O3+2 — CID 54708495

IUPAC(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESC[C@@H]1CCc2cc(F)cc3c(O)c(C(=O)NCC[NH+]4CC[NH2+]CC4)c(=O)n1c23
InChIInChI=1S/C20H25FN4O3/c1-12-2-3-13-10-14(21)11-15-17(13)25(12)20(28)16(18(15)26)19(27)23-6-9-24-7-4-22-5-8-24/h10-12,22,26H,2-9H2,1H3,(H,23,27)/p+2/t12-/m1/s1
InChIKeyAZEVWJOYWRRDRW-GFCCVEGCSA-P
MW390.46 g/mol
LogP-1.45
Rot. Bonds4

About (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 54708495) has the molecular formula C20H27FN4O3+2 and a molecular weight of 390.46 g/mol. Its IUPAC name is (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound Name(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID54708495
Molecular FormulaC20H27FN4O3+2
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC Name(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESC[C@@H]1CCc2cc(F)cc3c(O)c(C(=O)NCC[NH+]4CC[NH2+]CC4)c(=O)n1c23
InChIInChI=1S/C20H25FN4O3/c1-12-2-3-13-10-14(21)11-15-17(13)25(12)20(28)16(18(15)26)19(27)23-6-9-24-7-4-22-5-8-24/h10-12,22,26H,2-9H2,1H3,(H,23,27)/p+2/t12-/m1/s1
InChIKeyAZEVWJOYWRRDRW-GFCCVEGCSA-P
XLogP-1.45
TPSA92.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54718795
7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
CID 54696372
2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride
CID 54746842
7-fluoro-4-hydroxy-12-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 155537480
N-[(6-chloro-3-pyridinyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 151417654
(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54687566
7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 151045285
7-fluoro-4-hydroxy-N-[(2-methoxy-3-pyridinyl)methyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 151989858
(12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54712598
7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-2-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54679462
4,7-dihydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid
CID 163359341
7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 54683769

Frequently Asked Questions

What is the IUPAC name of (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 54708495) is (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is C[C@@H]1CCc2cc(F)cc3c(O)c(C(=O)NCC[NH+]4CC[NH2+]CC4)c(=O)n1c23.
What is the InChIKey of (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is AZEVWJOYWRRDRW-GFCCVEGCSA-P. The full InChI is InChI=1S/C20H25FN4O3/c1-12-2-3-13-10-14(21)11-15-17(13)25(12)20(28)16(18(15)26)19(27)23-6-9-24-7-4-22-5-8-24/h10-12,22,26H,2-9H2,1H3,(H,23,27)/p+2/t12-/m1/s1.
What are the key properties of (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 390.46 g/mol, XLogP of -1.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 54708495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).