[(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid

C18H20FN3O5 — CID 68715186

IUPAC[(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCN(C[C@@H]2COc3c(F)ccc4ccc(=O)n2c34)C[C@H]1O
InChIInChI=1S/C18H20FN3O5/c19-12-3-1-10-2-4-15(24)22-11(9-27-17(12)16(10)22)7-21-6-5-13(14(23)8-21)20-18(25)26/h1-4,11,13-14,20,23H,5-9H2,(H,25,26)/t11-,13+,14-/m1/s1
InChIKeyNECZWQVWMPSANO-KWCYVHTRSA-N
MW377.37 g/mol
LogP0.78
Rot. Bonds3

About [(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid

[(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid (PubChem CID 68715186) has the molecular formula C18H20FN3O5 and a molecular weight of 377.37 g/mol. Its IUPAC name is [(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid
PubChem CID68715186
Molecular FormulaC18H20FN3O5
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name[(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCN(C[C@@H]2COc3c(F)ccc4ccc(=O)n2c34)C[C@H]1O
InChIInChI=1S/C18H20FN3O5/c19-12-3-1-10-2-4-15(24)22-11(9-27-17(12)16(10)22)7-21-6-5-13(14(23)8-21)20-18(25)26/h1-4,11,13-14,20,23H,5-9H2,(H,25,26)/t11-,13+,14-/m1/s1
InChIKeyNECZWQVWMPSANO-KWCYVHTRSA-N
XLogP0.78
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid?
The IUPAC name of [(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid (CID 68715186) is [(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid.
What is the SMILES notation for [(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid?
The canonical SMILES for [(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid is O=C(O)N[C@H]1CCN(C[C@@H]2COc3c(F)ccc4ccc(=O)n2c34)C[C@H]1O.
What is the InChIKey of [(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid?
The InChIKey is NECZWQVWMPSANO-KWCYVHTRSA-N. The full InChI is InChI=1S/C18H20FN3O5/c19-12-3-1-10-2-4-15(24)22-11(9-27-17(12)16(10)22)7-21-6-5-13(14(23)8-21)20-18(25)26/h1-4,11,13-14,20,23H,5-9H2,(H,25,26)/t11-,13+,14-/m1/s1.
What are the key properties of [(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid?
[(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid has a molecular weight of 377.37 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid is sourced from PubChem (CID 68715186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).