(2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

C21H24F2N4O4 — CID 146205798

IUPAC(2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCCN[C@@H]1CC2CN(C)C(=O)C3=C(O)C(O)C(C(=O)NCc4ccc(F)cc4F)=C1N32
InChIInChI=1S/C21H24F2N4O4/c1-3-24-14-7-12-9-26(2)21(31)17-19(29)18(28)15(16(14)27(12)17)20(30)25-8-10-4-5-11(22)6-13(10)23/h4-6,12,14,18,24,28-29H,3,7-9H2,1-2H3,(H,25,30)/t12?,14-,18?/m1/s1
InChIKeyRJJKCYFWKOKTTB-HZEYSBKDSA-N
MW434.44 g/mol
LogP0.50
Rot. Bonds5

About (2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

(2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (PubChem CID 146205798) has the molecular formula C21H24F2N4O4 and a molecular weight of 434.44 g/mol. Its IUPAC name is (2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
PubChem CID146205798
Molecular FormulaC21H24F2N4O4
Molecular Weight434.44 g/mol
Exact Mass434.18
IUPAC Name(2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCCN[C@@H]1CC2CN(C)C(=O)C3=C(O)C(O)C(C(=O)NCc4ccc(F)cc4F)=C1N32
InChIInChI=1S/C21H24F2N4O4/c1-3-24-14-7-12-9-26(2)21(31)17-19(29)18(28)15(16(14)27(12)17)20(30)25-8-10-4-5-11(22)6-13(10)23/h4-6,12,14,18,24,28-29H,3,7-9H2,1-2H3,(H,25,30)/t12?,14-,18?/m1/s1
InChIKeyRJJKCYFWKOKTTB-HZEYSBKDSA-N
XLogP0.50
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide
CID 134567991
(2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 134414790
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
(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
2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 166978663
(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
(3S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-4-methyl-7-methylidene-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 163981218
(1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide
CID 166978687
(1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 137205695
N-[(2,4-difluorophenyl)methyl]-3-ethenyl-2-ethyl-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 175637376
N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 134377121
(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 130181110

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The IUPAC name of (2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (CID 146205798) is (2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.
What is the SMILES notation for (2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The canonical SMILES for (2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is CCN[C@@H]1CC2CN(C)C(=O)C3=C(O)C(O)C(C(=O)NCc4ccc(F)cc4F)=C1N32.
What is the InChIKey of (2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The InChIKey is RJJKCYFWKOKTTB-HZEYSBKDSA-N. The full InChI is InChI=1S/C21H24F2N4O4/c1-3-24-14-7-12-9-26(2)21(31)17-19(29)18(28)15(16(14)27(12)17)20(30)25-8-10-4-5-11(22)6-13(10)23/h4-6,12,14,18,24,28-29H,3,7-9H2,1-2H3,(H,25,30)/t12?,14-,18?/m1/s1.
What are the key properties of (2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
(2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide has a molecular weight of 434.44 g/mol, XLogP of 0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is sourced from PubChem (CID 146205798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).