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

C20H19F2N3O5 — CID 66594524

IUPAC(3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESC[C@@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@@H]2O1
InChIInChI=1S/C20H19F2N3O5/c1-10-4-5-25-15(30-10)9-24-8-13(17(26)18(27)16(24)20(25)29)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1
InChIKeyFHWUINHWBPWUGN-BMIGLBTASA-N
MW419.38 g/mol
LogP1.35
Rot. Bonds3

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

(3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 66594524) has the molecular formula C20H19F2N3O5 and a molecular weight of 419.38 g/mol. Its IUPAC name is (3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID66594524
Molecular FormulaC20H19F2N3O5
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name(3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESC[C@@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@@H]2O1
InChIInChI=1S/C20H19F2N3O5/c1-10-4-5-25-15(30-10)9-24-8-13(17(26)18(27)16(24)20(25)29)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1
InChIKeyFHWUINHWBPWUGN-BMIGLBTASA-N
XLogP1.35
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-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 (3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 66594524) is (3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-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 (3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is C[C@@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@@H]2O1.
What is the InChIKey of (3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is FHWUINHWBPWUGN-BMIGLBTASA-N. The full InChI is InChI=1S/C20H19F2N3O5/c1-10-4-5-25-15(30-10)9-24-8-13(17(26)18(27)16(24)20(25)29)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1.
What are the key properties of (3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
(3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 66594524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).