1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide

C34H33F2N5O7 — CID 138752771

About 1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide

1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 138752771) has the molecular formula C34H33F2N5O7 and a molecular weight of 661.66 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
• PubChem CID: 138752771
• Molecular Formula: C34H33F2N5O7
• Molecular Weight: 661.66 g/mol
• Exact Mass: 661.23
• IUPAC Name: 1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
• SMILES: CCN(CC)C(=O)CN1CC(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C34H33F2N5O7/c1-5-39(6-2)31(42)19-40-18-24(33(44)41(34(40)45)22-10-7-20(35)8-11-22)32(43)38-21-9-12-28(25(36)15-21)48-27-13-14-37-26-17-30(47-4)29(46-3)16-23(26)27/h7-17,24H,5-6,18-19H2,1-4H3,(H,38,43)
• InChIKey: VKCCYCLDYUXAHB-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 130.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.66
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?

The IUPAC name of 1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide (CID 138752771) is 1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide.

What is the SMILES notation for 1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?

The canonical SMILES for 1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide is CCN(CC)C(=O)CN1CC(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O.

What is the InChIKey of 1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?

The InChIKey is VKCCYCLDYUXAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N5O7/c1-5-39(6-2)31(42)19-40-18-24(33(44)41(34(40)45)22-10-7-20(35)8-11-22)32(43)38-21-9-12-28(25(36)15-21)48-27-13-14-37-26-17-30(47-4)29(46-3)16-23(26)27/h7-17,24H,5-6,18-19H2,1-4H3,(H,38,43).

What are the key properties of 1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?

1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 661.66 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 138752771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).