N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C27H28ClFN4O4 — CID 58577858

About N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58577858) has the molecular formula C27H28ClFN4O4 and a molecular weight of 527.00 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
• PubChem CID: 58577858
• Molecular Formula: C27H28ClFN4O4
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.18
• IUPAC Name: N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
• SMILES: CCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(OCC(C)(C)C(C)=O)nc3)cc2O1
• InChI: InChI=1S/C27H28ClFN4O4/c1-5-20-14-33(26(35)32-22-8-7-19(28)11-21(22)29)23-9-6-17(10-24(23)37-20)18-12-30-25(31-13-18)36-15-27(3,4)16(2)34/h6-13,20H,5,14-15H2,1-4H3,(H,32,35)
• InChIKey: NXWGERRIOULMJI-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The IUPAC name of N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58577858) is N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The canonical SMILES for N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(OCC(C)(C)C(C)=O)nc3)cc2O1.

What is the InChIKey of N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The InChIKey is NXWGERRIOULMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O4/c1-5-20-14-33(26(35)32-22-8-7-19(28)11-21(22)29)23-9-6-17(10-24(23)37-20)18-12-30-25(31-13-18)36-15-27(3,4)16(2)34/h6-13,20H,5,14-15H2,1-4H3,(H,32,35).

What are the key properties of N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 527.00 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-fluorophenyl)-7-[2-(2,2-dimethyl-3-oxobutoxy)pyrimidin-5-yl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58577858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).