(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

C20H19F2N3O5 — CID 71471431

IUPAC(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
SMILES[2H]C1([2H])[C@@H]2OCC[C@@]([2H])(C)N2C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
InChIInChI=1S/C20H19F2N3O5/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)/t10-,15+/m1/s1/i9D2,10D
InChIKeyRHWKPHLQXYSBKR-DKPQLCBPSA-N
MW422.40 g/mol
LogP1.35
Rot. Bonds3

About (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

(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 (PubChem CID 71471431) has the molecular formula C20H19F2N3O5 and a molecular weight of 422.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71471431
Molecular FormulaC20H19F2N3O5
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name(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
SMILES[2H]C1([2H])[C@@H]2OCC[C@@]([2H])(C)N2C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
InChIInChI=1S/C20H19F2N3O5/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)/t10-,15+/m1/s1/i9D2,10D
InChIKeyRHWKPHLQXYSBKR-DKPQLCBPSA-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 ≤ 500422.40
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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
(3S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596574
(1S,11R,13S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14-methyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328406
(1S,13S,14R,15S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14,15-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 130206899
(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
(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,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(2-methylpropyl)-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713675
(11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide
CID 130392515
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide
CID 90245191

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C1([2H])[C@@H]2OCC[C@@]([2H])(C)N2C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21.
What is the InChIKey of (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?
The InChIKey is RHWKPHLQXYSBKR-DKPQLCBPSA-N. The full InChI is InChI=1S/C20H19F2N3O5/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)/t10-,15+/m1/s1/i9D2,10D.
What are the key properties of (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?
(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 has a molecular weight of 422.40 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,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 is sourced from PubChem (CID 71471431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).