N'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide

C25H28Br2FN5O5 — CID 90887719

IUPACN'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide
SMILESCc1c(F)cc(Br)c(CNC(=O)c2nc3n(c(=O)c2O)CC2CCC3C(N(C)C(=O)C(=O)N(C)C)C2)c1Br
InChIInChI=1S/C25H28Br2FN5O5/c1-11-16(28)8-15(26)14(18(11)27)9-29-22(35)19-20(34)23(36)33-10-12-5-6-13(21(33)30-19)17(7-12)32(4)25(38)24(37)31(2)3/h8,12-13,17,34H,5-7,9-10H2,1-4H3,(H,29,35)
InChIKeyRVULMWWWEXUZGC-UHFFFAOYSA-N
MW657.33 g/mol
LogP2.66
Rot. Bonds4

About N'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide

N'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide (PubChem CID 90887719) has the molecular formula C25H28Br2FN5O5 and a molecular weight of 657.33 g/mol. Its IUPAC name is N'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

Compound NameN'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide
PubChem CID90887719
Molecular FormulaC25H28Br2FN5O5
Molecular Weight657.33 g/mol
Exact Mass655.04
IUPAC NameN'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide
SMILESCc1c(F)cc(Br)c(CNC(=O)c2nc3n(c(=O)c2O)CC2CCC3C(N(C)C(=O)C(=O)N(C)C)C2)c1Br
InChIInChI=1S/C25H28Br2FN5O5/c1-11-16(28)8-15(26)14(18(11)27)9-29-22(35)19-20(34)23(36)33-10-12-5-6-13(21(33)30-19)17(7-12)32(4)25(38)24(37)31(2)3/h8,12-13,17,34H,5-7,9-10H2,1-4H3,(H,29,35)
InChIKeyRVULMWWWEXUZGC-UHFFFAOYSA-N
XLogP2.66
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide with MolForge

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Related Compounds

N-[4-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide
CID 91609296
N-[4-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide
CID 91001084
N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide
CID 90988958
N-[(10R)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-dien-12-yl]-N',N'-dimethyloxamide
CID 91382525
tert-butyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate
CID 123415636
N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
CID 59771044
benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate
CID 71589540
N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
CID 59771064
N-[(3-bromo-4-fluorophenyl)methyl]-9-[(dimethylamino-methylidene-oxo-λ6-sulfanyl)-methylamino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 142913899
N'-[(6R,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 54748155
N-[4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide
CID 123397376
N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N-dimethyl-N'-(2-methylpropyl)oxamide
CID 54684177

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide?
The IUPAC name of N'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide (CID 90887719) is N'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide.
What is the SMILES notation for N'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide?
The canonical SMILES for N'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide is Cc1c(F)cc(Br)c(CNC(=O)c2nc3n(c(=O)c2O)CC2CCC3C(N(C)C(=O)C(=O)N(C)C)C2)c1Br.
What is the InChIKey of N'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide?
The InChIKey is RVULMWWWEXUZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Br2FN5O5/c1-11-16(28)8-15(26)14(18(11)27)9-29-22(35)19-20(34)23(36)33-10-12-5-6-13(21(33)30-19)17(7-12)32(4)25(38)24(37)31(2)3/h8,12-13,17,34H,5-7,9-10H2,1-4H3,(H,29,35).
What are the key properties of N'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide?
N'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide has a molecular weight of 657.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(2,6-dibromo-4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 90887719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).