N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

C27H34ClFN6O5 — CID 71100200

IUPACN'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
SMILESCN(C)CC12CCC(N(C)C(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3cccc(Cl)c3F)c(O)c(=O)n1C2
InChIInChI=1S/C27H34ClFN6O5/c1-32(2)14-26-9-11-27(12-10-26,34(5)24(40)23(39)33(3)4)25-31-19(20(36)22(38)35(25)15-26)21(37)30-13-16-7-6-8-17(28)18(16)29/h6-8,36H,9-15H2,1-5H3,(H,30,37)
InChIKeyPJKZYPDFAWZFJC-UHFFFAOYSA-N
MW577.06 g/mol
LogP1.55
Rot. Bonds6

About N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (PubChem CID 71100200) has the molecular formula C27H34ClFN6O5 and a molecular weight of 577.06 g/mol. Its IUPAC name is N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

Compound NameN'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
PubChem CID71100200
Molecular FormulaC27H34ClFN6O5
Molecular Weight577.06 g/mol
Exact Mass576.23
IUPAC NameN'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
SMILESCN(C)CC12CCC(N(C)C(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3cccc(Cl)c3F)c(O)c(=O)n1C2
InChIInChI=1S/C27H34ClFN6O5/c1-32(2)14-26-9-11-27(12-10-26,34(5)24(40)23(39)33(3)4)25-31-19(20(36)22(38)35(25)15-26)21(37)30-13-16-7-6-8-17(28)18(16)29/h6-8,36H,9-15H2,1-5H3,(H,30,37)
InChIKeyPJKZYPDFAWZFJC-UHFFFAOYSA-N
XLogP1.55
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.06
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
The IUPAC name of N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (CID 71100200) is N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide.
What is the SMILES notation for N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
The canonical SMILES for N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide is CN(C)CC12CCC(N(C)C(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3cccc(Cl)c3F)c(O)c(=O)n1C2.
What is the InChIKey of N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
The InChIKey is PJKZYPDFAWZFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN6O5/c1-32(2)14-26-9-11-27(12-10-26,34(5)24(40)23(39)33(3)4)25-31-19(20(36)22(38)35(25)15-26)21(37)30-13-16-7-6-8-17(28)18(16)29/h6-8,36H,9-15H2,1-5H3,(H,30,37).
What are the key properties of N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide has a molecular weight of 577.06 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 71100200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).