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

C25H29FN6O6 — CID 91609296

IUPACN-[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
SMILESCNC(=O)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CC1CCC2C(NC(=O)C(=O)N(C)C)C1
InChIInChI=1S/C25H29FN6O6/c1-27-21(34)16-9-14(26)6-5-13(16)10-28-22(35)18-19(33)24(37)32-11-12-4-7-15(20(32)30-18)17(8-12)29-23(36)25(38)31(2)3/h5-6,9,12,15,17,33H,4,7-8,10-11H2,1-3H3,(H,27,34)(H,28,35)(H,29,36)
InChIKeyHXCUEPLJEGWWMN-UHFFFAOYSA-N
MW528.54 g/mol
LogP-0.15
Rot. Bonds5

About 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

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 (PubChem CID 91609296) has the molecular formula C25H29FN6O6 and a molecular weight of 528.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID91609296
Molecular FormulaC25H29FN6O6
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC NameN-[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
SMILESCNC(=O)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CC1CCC2C(NC(=O)C(=O)N(C)C)C1
InChIInChI=1S/C25H29FN6O6/c1-27-21(34)16-9-14(26)6-5-13(16)10-28-22(35)18-19(33)24(37)32-11-12-4-7-15(20(32)30-18)17(8-12)29-23(36)25(38)31(2)3/h5-6,9,12,15,17,33H,4,7-8,10-11H2,1-3H3,(H,27,34)(H,28,35)(H,29,36)
InChIKeyHXCUEPLJEGWWMN-UHFFFAOYSA-N
XLogP-0.15
TPSA162.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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'-[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
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-[[4-fluoro-2-(methylcarbamoyl)phenyl]methyl]-3-hydroxy-5-methyl-4-oxo-7-propan-2-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 54681853
9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686291
N-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679975
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
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
CID 54748220

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CC1CCC2C(NC(=O)C(=O)N(C)C)C1.
What is the InChIKey of 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?
The InChIKey is HXCUEPLJEGWWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O6/c1-27-21(34)16-9-14(26)6-5-13(16)10-28-22(35)18-19(33)24(37)32-11-12-4-7-15(20(32)30-18)17(8-12)29-23(36)25(38)31(2)3/h5-6,9,12,15,17,33H,4,7-8,10-11H2,1-3H3,(H,27,34)(H,28,35)(H,29,36).
What are the key properties of 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?
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 has a molecular weight of 528.54 g/mol, XLogP of -0.15, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91609296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).