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

C22H21FN4O5 — CID 59158359

IUPAC(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(C(=O)NC)O3
InChIInChI=1S/C22H21FN4O5/c1-22(21(31)25-3)10-27-16-15(17(28)14(20(27)30)19(29)24-2)26-9-12(18(16)32-22)8-11-4-6-13(23)7-5-11/h4-7,9,28H,8,10H2,1-3H3,(H,24,29)(H,25,31)/t22-/m1/s1/i2D3
InChIKeyTZKAVLUSVIEOMW-FQAOFQEZSA-N
MW443.45 g/mol
LogP1.09
Rot. Bonds5

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

(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (PubChem CID 59158359) has the molecular formula C22H21FN4O5 and a molecular weight of 443.45 g/mol. Its IUPAC name is (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.

Molecular Properties

Compound Name(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
PubChem CID59158359
Molecular FormulaC22H21FN4O5
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Name(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(C(=O)NC)O3
InChIInChI=1S/C22H21FN4O5/c1-22(21(31)25-3)10-27-16-15(17(28)14(20(27)30)19(29)24-2)26-9-12(18(16)32-22)8-11-4-6-13(23)7-5-11/h4-7,9,28H,8,10H2,1-3H3,(H,24,29)(H,25,31)/t22-/m1/s1/i2D3
InChIKeyTZKAVLUSVIEOMW-FQAOFQEZSA-N
XLogP1.09
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The IUPAC name of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (CID 59158359) is (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.
What is the SMILES notation for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The canonical SMILES for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is [2H]C([2H])([2H])NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(C(=O)NC)O3.
What is the InChIKey of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The InChIKey is TZKAVLUSVIEOMW-FQAOFQEZSA-N. The full InChI is InChI=1S/C22H21FN4O5/c1-22(21(31)25-3)10-27-16-15(17(28)14(20(27)30)19(29)24-2)26-9-12(18(16)32-22)8-11-4-6-13(23)7-5-11/h4-7,9,28H,8,10H2,1-3H3,(H,24,29)(H,25,31)/t22-/m1/s1/i2D3.
What are the key properties of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide has a molecular weight of 443.45 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-dimethyl-12-oxo-11-N-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is sourced from PubChem (CID 59158359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).