sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate

C20H18F2N3NaO5 — CID 169439334

IUPACsodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate
SMILES[2H]C1([2H])C[C@@H](C)N2C(=O)c3c([O-])c(=O)c(C(=O)NC([2H])([2H])c4ccc(F)cc4F)cn3C[C@@H]2O1.[Na+]
InChIInChI=1S/C20H19F2N3O5.Na/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)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);/q;+1/p-1/t10-,15+;/m1./s1/i5D2,7D2;
InChIKeyUGWJRRXTMKRYNK-OHPIXQHDSA-M
MW445.39 g/mol
LogP-2.28
Rot. Bonds3

About sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate

sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate (PubChem CID 169439334) has the molecular formula C20H18F2N3NaO5 and a molecular weight of 445.39 g/mol. Its IUPAC name is sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate.

Molecular Properties

Compound Namesodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate
PubChem CID169439334
Molecular FormulaC20H18F2N3NaO5
Molecular Weight445.39 g/mol
Exact Mass445.14
IUPAC Namesodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate
SMILES[2H]C1([2H])C[C@@H](C)N2C(=O)c3c([O-])c(=O)c(C(=O)NC([2H])([2H])c4ccc(F)cc4F)cn3C[C@@H]2O1.[Na+]
InChIInChI=1S/C20H19F2N3O5.Na/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)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);/q;+1/p-1/t10-,15+;/m1./s1/i5D2,7D2;
InChIKeyUGWJRRXTMKRYNK-OHPIXQHDSA-M
XLogP-2.28
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate with MolForge

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Related Compounds

(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015
(7R)-N-[(2,4-difluorophenyl)methyl]-11-ethoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 144892111
(3S,7R)-7-deuterio-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71471319
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-(hydroxymethoxy)-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 70928884
(5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713672
(3S,7R)-2,2,3,7-tetradeuterio-N-[dideuterio-(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-7-(trideuteriomethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71471111
disodium;bis((7R)-13-[(2,4-difluorophenyl)methylcarbamoyl]-7-methyl-9,12-dioxo-4-thia-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate);(7R)-N-[(2,4-difluorophenyl)methyl]-11-methoxy-7-methyl-9,12-dioxo-4-thia-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;(7R)-11-methoxy-7-methyl-9,12-dioxo-4-thia-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 157095595
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420
(3S,7R)-2,2,7-trideuterio-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71471431
(2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide
CID 146558397
(3R,5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-5,6-diphenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713683

Frequently Asked Questions

What is the IUPAC name of sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate?
The IUPAC name of sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate (CID 169439334) is sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate.
What is the SMILES notation for sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate?
The canonical SMILES for sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate is [2H]C1([2H])C[C@@H](C)N2C(=O)c3c([O-])c(=O)c(C(=O)NC([2H])([2H])c4ccc(F)cc4F)cn3C[C@@H]2O1.[Na+].
What is the InChIKey of sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate?
The InChIKey is UGWJRRXTMKRYNK-OHPIXQHDSA-M. The full InChI is InChI=1S/C20H19F2N3O5.Na/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)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);/q;+1/p-1/t10-,15+;/m1./s1/i5D2,7D2;.
What are the key properties of sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate?
sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate has a molecular weight of 445.39 g/mol, XLogP of -2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate is sourced from PubChem (CID 169439334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).