7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C114H126ClFN20O12 — CID 158048088

About 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 158048088) has the molecular formula C114H126ClFN20O12 and a molecular weight of 2022.84 g/mol. Its IUPAC name is 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

• Compound Name: 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
• PubChem CID: 158048088
• Molecular Formula: C114H126ClFN20O12
• Molecular Weight: 2022.84 g/mol
• Exact Mass: 2020.95
• IUPAC Name: 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
• SMILES: CCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(C(C)=O)CC4)nc3)cc2O1.CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3cnc(N4CCC(C(C)=O)CC4)nc3)cc2O1.CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3cnc(N4CCC(CC(C)=O)C4)nc3)cc2O1.CCc1ccccc1NC(=O)N1CC(CC)Oc2cc(-c3cnc(N4CCC(CC(C)=O)C4)nc3)ccc21
• InChI: InChI=1S/C30H35N5O3.C28H29ClFN5O3.2C28H31N5O3/c1-4-22-8-6-7-9-26(22)33-30(37)35-19-25(5-2)38-28-15-23(10-11-27(28)35)24-16-31-29(32-17-24)34-13-12-21(18-34)14-20(3)36;1-3-22-16-35(28(37)33-24-6-5-21(29)13-23(24)30)25-7-4-19(12-26(25)38-22)20-14-31-27(32-15-20)34-10-8-18(9-11-34)17(2)36;1-3-24-18-33(28(35)31-23-7-5-4-6-8-23)25-10-9-21(15-26(25)36-24)22-16-29-27(30-17-22)32-13-11-20(12-14-32)19(2)34;1-3-24-18-33(28(35)31-23-7-5-4-6-8-23)25-10-9-21(14-26(25)36-24)22-15-29-27(30-16-22)32-12-11-20(17-32)13-19(2)34/h6-11,15-17,21,25H,4-5,12-14,18-19H2,1-3H3,(H,33,37);4-7,12-15,18,22H,3,8-11,16H2,1-2H3,(H,33,37);4-10,15-17,20,24H,3,11-14,18H2,1-2H3,(H,31,35);4-10,14-16,20,24H,3,11-13,17-18H2,1-2H3,(H,31,35)
• InChIKey: FJDQOKIJVOIVKI-UHFFFAOYSA-N
• XLogP: 21.99
• TPSA: 350.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2022.84
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The IUPAC name of 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 158048088) is 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

What is the SMILES notation for 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The canonical SMILES for 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(C(C)=O)CC4)nc3)cc2O1.CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3cnc(N4CCC(C(C)=O)CC4)nc3)cc2O1.CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3cnc(N4CCC(CC(C)=O)C4)nc3)cc2O1.CCc1ccccc1NC(=O)N1CC(CC)Oc2cc(-c3cnc(N4CCC(CC(C)=O)C4)nc3)ccc21.

What is the InChIKey of 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The InChIKey is FJDQOKIJVOIVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3.C28H29ClFN5O3.2C28H31N5O3/c1-4-22-8-6-7-9-26(22)33-30(37)35-19-25(5-2)38-28-15-23(10-11-27(28)35)24-16-31-29(32-17-24)34-13-12-21(18-34)14-20(3)36;1-3-22-16-35(28(37)33-24-6-5-21(29)13-23(24)30)25-7-4-19(12-26(25)38-22)20-14-31-27(32-15-20)34-10-8-18(9-11-34)17(2)36;1-3-24-18-33(28(35)31-23-7-5-4-6-8-23)25-10-9-21(15-26(25)36-24)22-16-29-27(30-17-22)32-13-11-20(12-14-32)19(2)34;1-3-24-18-33(28(35)31-23-7-5-4-6-8-23)25-10-9-21(14-26(25)36-24)22-15-29-27(30-16-22)32-12-11-20(17-32)13-19(2)34/h6-11,15-17,21,25H,4-5,12-14,18-19H2,1-3H3,(H,33,37);4-7,12-15,18,22H,3,8-11,16H2,1-2H3,(H,33,37);4-10,15-17,20,24H,3,11-14,18H2,1-2H3,(H,31,35);4-10,14-16,20,24H,3,11-13,17-18H2,1-2H3,(H,31,35).

What are the key properties of 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 2022.84 g/mol, XLogP of 21.99, 23 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-N-(4-chloro-2-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[2-(4-acetylpiperidin-1-yl)pyrimidin-5-yl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-N-(2-ethylphenyl)-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 158048088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).