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

About 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

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 (PubChem CID 123397376) has the molecular formula C32H34FN5O6 and a molecular weight of 603.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	123397376
Molecular Formula	C32H34FN5O6
Molecular Weight	603.65 g/mol
Exact Mass	603.25
IUPAC Name	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
SMILES	CN(C)C(=O)C(=O)NC1CC2CCC1c1nc(C(=O)NCC(=O)Cc3ccc(F)cc3)c(OCc3ccccc3)c(=O)n1C2
InChI	InChI=1S/C32H34FN5O6/c1-37(2)32(43)30(41)35-25-15-21-10-13-24(25)28-36-26(29(40)34-16-23(39)14-19-8-11-22(33)12-9-19)27(31(42)38(28)17-21)44-18-20-6-4-3-5-7-20/h3-9,11-12,21,24-25H,10,13-18H2,1-2H3,(H,34,40)(H,35,41)
InChIKey	CZVBFGDIXFOTBB-UHFFFAOYSA-N
XLogP	1.97
TPSA	139.70 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)C(=O)C(=O)NC1CC2CCC1c1nc(C(=O)NCC(=O)Cc3ccc(F)cc3)c(OCc3ccccc3)c(=O)n1C2.

What is the InChIKey of 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?

The InChIKey is CZVBFGDIXFOTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O6/c1-37(2)32(43)30(41)35-25-15-21-10-13-24(25)28-36-26(29(40)34-16-23(39)14-19-8-11-22(33)12-9-19)27(31(42)38(28)17-21)44-18-20-6-4-3-5-7-20/h3-9,11-12,21,24-25H,10,13-18H2,1-2H3,(H,34,40)(H,35,41).

What are the key properties of 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?

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 has a molecular weight of 603.65 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123397376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).