sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate

C21H17F3N3NaO5 — CID 102593990

IUPACsodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate
SMILESO=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.[Na+]
InChIInChI=1S/C21H18F3N3O5.Na/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28;/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30);/q;+1/p-1/t10-,11+,16+;/m0./s1
InChIKeyWJNFBIVCQMPPJC-FQYDJHLKSA-M
MW471.37 g/mol
LogP-1.99
Rot. Bonds3

About sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate

sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate (PubChem CID 102593990) has the molecular formula C21H17F3N3NaO5 and a molecular weight of 471.37 g/mol. Its IUPAC name is sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate.

Molecular Properties

Compound Namesodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate
PubChem CID102593990
Molecular FormulaC21H17F3N3NaO5
Molecular Weight471.37 g/mol
Exact Mass471.10
IUPAC Namesodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate
SMILESO=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.[Na+]
InChIInChI=1S/C21H18F3N3O5.Na/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28;/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30);/q;+1/p-1/t10-,11+,16+;/m0./s1
InChIKeyWJNFBIVCQMPPJC-FQYDJHLKSA-M
XLogP-1.99
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 5-1.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate with MolForge

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Related Compounds

Dolutegravir
CID 54726191
Dolutegravir Sodium
CID 46216142
Bictegravir
CID 90311989
Cabotegravir Sodium
CID 46215800
dolutegravir S,R
CID 66594067
(3S,5R)-N-[(2,4-difluorophenyl)methyl]-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594079
(3S,6S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594207
(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
(3R,5S)-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 66594328
(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594369
(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
(3R,6R)-N-[(4-fluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594597

Frequently Asked Questions

What is the IUPAC name of sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate?
The IUPAC name of sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate (CID 102593990) is sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate.
What is the SMILES notation for sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate?
The canonical SMILES for sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate is O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.[Na+].
What is the InChIKey of sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate?
The InChIKey is WJNFBIVCQMPPJC-FQYDJHLKSA-M. The full InChI is InChI=1S/C21H18F3N3O5.Na/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28;/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30);/q;+1/p-1/t10-,11+,16+;/m0./s1.
What are the key properties of sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate?
sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate has a molecular weight of 471.37 g/mol, XLogP of -1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate is sourced from PubChem (CID 102593990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).