(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C21H21F2N3O6 — CID 66594244

IUPAC(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCOC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@H]2O1
InChIInChI=1S/C21H21F2N3O6/c1-31-10-13-4-5-26-16(32-13)9-25-8-14(18(27)19(28)17(25)21(26)30)20(29)24-7-11-2-3-12(22)6-15(11)23/h2-3,6,8,13,16,28H,4-5,7,9-10H2,1H3,(H,24,29)/t13-,16-/m1/s1
InChIKeyZGJQAERTHNIMRJ-CZUORRHYSA-N
MW449.41 g/mol
LogP0.98
Rot. Bonds5

About (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 66594244) has the molecular formula C21H21F2N3O6 and a molecular weight of 449.41 g/mol. Its IUPAC name is (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID66594244
Molecular FormulaC21H21F2N3O6
Molecular Weight449.41 g/mol
Exact Mass449.14
IUPAC Name(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCOC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@H]2O1
InChIInChI=1S/C21H21F2N3O6/c1-31-10-13-4-5-26-16(32-13)9-25-8-14(18(27)19(28)17(25)21(26)30)20(29)24-7-11-2-3-12(22)6-15(11)23/h2-3,6,8,13,16,28H,4-5,7,9-10H2,1H3,(H,24,29)/t13-,16-/m1/s1
InChIKeyZGJQAERTHNIMRJ-CZUORRHYSA-N
XLogP0.98
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 66594244) is (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is COC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@H]2O1.
What is the InChIKey of (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is ZGJQAERTHNIMRJ-CZUORRHYSA-N. The full InChI is InChI=1S/C21H21F2N3O6/c1-31-10-13-4-5-26-16(32-13)9-25-8-14(18(27)19(28)17(25)21(26)30)20(29)24-7-11-2-3-12(22)6-15(11)23/h2-3,6,8,13,16,28H,4-5,7,9-10H2,1H3,(H,24,29)/t13-,16-/m1/s1.
What are the key properties of (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 449.41 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 66594244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).