(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C23H20FN5O5 — CID 54732964

IUPAC(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(c1nnc(C)o1)O3
InChIInChI=1S/C23H20FN5O5/c1-11-27-28-22(33-11)23(2)10-29-17-16(18(30)15(21(29)32)20(31)25-3)26-9-13(19(17)34-23)8-12-4-6-14(24)7-5-12/h4-7,9,30H,8,10H2,1-3H3,(H,25,31)/t23-/m1/s1
InChIKeyHDXTVPXCRGUJOC-HSZRJFAPSA-N
MW465.44 g/mol
LogP2.19
Rot. Bonds4

About (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54732964) has the molecular formula C23H20FN5O5 and a molecular weight of 465.44 g/mol. Its IUPAC name is (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

Compound Name(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54732964
Molecular FormulaC23H20FN5O5
Molecular Weight465.44 g/mol
Exact Mass465.14
IUPAC Name(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(c1nnc(C)o1)O3
InChIInChI=1S/C23H20FN5O5/c1-11-27-28-22(33-11)23(2)10-29-17-16(18(30)15(21(29)32)20(31)25-3)26-9-13(19(17)34-23)8-12-4-6-14(24)7-5-12/h4-7,9,30H,8,10H2,1-3H3,(H,25,31)/t23-/m1/s1
InChIKeyHDXTVPXCRGUJOC-HSZRJFAPSA-N
XLogP2.19
TPSA132.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The IUPAC name of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54732964) is (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.
What is the SMILES notation for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The canonical SMILES for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(c1nnc(C)o1)O3.
What is the InChIKey of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is HDXTVPXCRGUJOC-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20FN5O5/c1-11-27-28-22(33-11)23(2)10-29-17-16(18(30)15(21(29)32)20(31)25-3)26-9-13(19(17)34-23)8-12-4-6-14(24)7-5-12/h4-7,9,30H,8,10H2,1-3H3,(H,25,31)/t23-/m1/s1.
What are the key properties of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 465.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N,3-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54732964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).