N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

C27H34FN5O6 — CID 67960341

IUPACN'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
SMILESCOCC12CCC(N(C)C(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n1C2
InChIInChI=1S/C27H34FN5O6/c1-16-12-17(6-7-18(16)28)13-29-21(35)19-20(34)22(36)33-14-26(15-39-5)8-10-27(11-9-26,25(33)30-19)32(4)24(38)23(37)31(2)3/h6-7,12,34H,8-11,13-15H2,1-5H3,(H,29,35)
InChIKeyBVFIIUOCMCGEII-UHFFFAOYSA-N
MW543.60 g/mol
LogP1.29
Rot. Bonds6

About N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (PubChem CID 67960341) has the molecular formula C27H34FN5O6 and a molecular weight of 543.60 g/mol. Its IUPAC name is N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-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-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
PubChem CID67960341
Molecular FormulaC27H34FN5O6
Molecular Weight543.60 g/mol
Exact Mass543.25
IUPAC NameN'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
SMILESCOCC12CCC(N(C)C(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n1C2
InChIInChI=1S/C27H34FN5O6/c1-16-12-17(6-7-18(16)28)13-29-21(35)19-20(34)22(36)33-14-26(15-39-5)8-10-27(11-9-26,25(33)30-19)32(4)24(38)23(37)31(2)3/h6-7,12,34H,8-11,13-15H2,1-5H3,(H,29,35)
InChIKeyBVFIIUOCMCGEII-UHFFFAOYSA-N
XLogP1.29
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 51.29
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-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-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-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (CID 67960341) is N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-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-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-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-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide is COCC12CCC(N(C)C(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n1C2.
What is the InChIKey of N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
The InChIKey is BVFIIUOCMCGEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O6/c1-16-12-17(6-7-18(16)28)13-29-21(35)19-20(34)22(36)33-14-26(15-39-5)8-10-27(11-9-26,25(33)30-19)32(4)24(38)23(37)31(2)3/h6-7,12,34H,8-11,13-15H2,1-5H3,(H,29,35).
What are the key properties of N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-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 543.60 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-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 67960341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).