(4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane

C22H25F2N3O4 — CID 145346453

IUPAC(4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane
SMILESCC.CCN1C[C@H]2CCc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C20H19F2N3O4.C2H6/c1-2-24-9-12-5-6-14-15(17(26)18(27)16(20(24)29)25(12)14)19(28)23-8-10-3-4-11(21)7-13(10)22;1-2/h3-4,7,12,27H,2,5-6,8-9H2,1H3,(H,23,28);1-2H3/t12-;/m1./s1
InChIKeyPZXCAVJPBYMYQZ-UTONKHPSSA-N
MW433.46 g/mol
LogP2.75
Rot. Bonds4

About (4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane

(4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane (PubChem CID 145346453) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is (4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane.

Molecular Properties

Compound Name(4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane
PubChem CID145346453
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name(4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane
SMILESCC.CCN1C[C@H]2CCc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C20H19F2N3O4.C2H6/c1-2-24-9-12-5-6-14-15(17(26)18(27)16(20(24)29)25(12)14)19(28)23-8-10-3-4-11(21)7-13(10)22;1-2/h3-4,7,12,27H,2,5-6,8-9H2,1H3,(H,23,28);1-2H3/t12-;/m1./s1
InChIKeyPZXCAVJPBYMYQZ-UTONKHPSSA-N
XLogP2.75
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 130195554
(2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 157472645
(2S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(methylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 134414711
(2R,4S)-2-acetamido-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4S)-2-acetamido-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 158411873
(2R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-propyl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 158231206
N-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 134568014
N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide
CID 90468349
(4S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-2-hydroxy-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 130191594
N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 146205867
(2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 159035173
N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide
CID 142367232
N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide
CID 155306572

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane?
The IUPAC name of (4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane (CID 145346453) is (4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane.
What is the SMILES notation for (4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane?
The canonical SMILES for (4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane is CC.CCN1C[C@H]2CCc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.
What is the InChIKey of (4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane?
The InChIKey is PZXCAVJPBYMYQZ-UTONKHPSSA-N. The full InChI is InChI=1S/C20H19F2N3O4.C2H6/c1-2-24-9-12-5-6-14-15(17(26)18(27)16(20(24)29)25(12)14)19(28)23-8-10-3-4-11(21)7-13(10)22;1-2/h3-4,7,12,27H,2,5-6,8-9H2,1H3,(H,23,28);1-2H3/t12-;/m1./s1.
What are the key properties of (4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane?
(4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane has a molecular weight of 433.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane is sourced from PubChem (CID 145346453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).