7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate

C140H149ClFN21O17 — CID 158018843

About 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate

7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate (PubChem CID 158018843) has the molecular formula C140H149ClFN21O17 and a molecular weight of 2452.31 g/mol. Its IUPAC name is 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate
• PubChem CID: 158018843
• Molecular Formula: C140H149ClFN21O17
• Molecular Weight: 2452.31 g/mol
• Exact Mass: 2450.11
• IUPAC Name: 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate
• SMILES: C=C(O)C1CCN(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccccc3)cn2)C1.CCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(CC(C)=O)C4)nc3)cc2O1.CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(C(=O)OC)CC4)nc3)cc2O1.CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(C(C)=O)CC4)nc3)cc2O1.COC(=O)C1CCN(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccccc3)cn2)C1
• InChI: InChI=1S/C29H32N4O4.C29H32N4O3.C28H29ClFN5O3.C27H28N4O4.C27H28N4O3/c1-3-24-19-33(29(35)31-23-7-5-4-6-8-23)25-11-9-21(17-26(25)37-24)22-10-12-27(30-18-22)32-15-13-20(14-16-32)28(34)36-2;1-3-25-19-33(29(35)31-24-7-5-4-6-8-24)26-11-9-22(17-27(26)36-25)23-10-12-28(30-18-23)32-15-13-21(14-16-32)20(2)34;1-3-22-16-35(28(37)33-24-6-5-21(29)12-23(24)30)25-7-4-19(11-26(25)38-22)20-13-31-27(32-14-20)34-9-8-18(15-34)10-17(2)36;1-18-16-31(27(33)29-22-6-4-3-5-7-22)23-10-8-19(14-24(23)35-18)20-9-11-25(28-15-20)30-13-12-21(17-30)26(32)34-2;1-18-16-31(27(33)29-23-6-4-3-5-7-23)24-10-8-20(14-25(24)34-18)21-9-11-26(28-15-21)30-13-12-22(17-30)19(2)32/h4-12,17-18,20,24H,3,13-16,19H2,1-2H3,(H,31,35);4-12,17-18,21,25H,3,13-16,19H2,1-2H3,(H,31,35);4-7,11-14,18,22H,3,8-10,15-16H2,1-2H3,(H,33,37);3-11,14-15,18,21H,12-13,16-17H2,1-2H3,(H,29,33);3-11,14-15,18,22,32H,2,12-13,16-17H2,1H3,(H,29,33)
• InChIKey: FFUUQBRCICSXCS-UHFFFAOYSA-N
• XLogP: 27.10
• TPSA: 408.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2452.31
LogP ≤ 5	27.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate?

The IUPAC name of 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate (CID 158018843) is 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate?

The canonical SMILES for 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate is C=C(O)C1CCN(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccccc3)cn2)C1.CCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(CC(C)=O)C4)nc3)cc2O1.CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(C(=O)OC)CC4)nc3)cc2O1.CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(N4CCC(C(C)=O)CC4)nc3)cc2O1.COC(=O)C1CCN(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccccc3)cn2)C1.

What is the InChIKey of 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate?

The InChIKey is FFUUQBRCICSXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4.C29H32N4O3.C28H29ClFN5O3.C27H28N4O4.C27H28N4O3/c1-3-24-19-33(29(35)31-23-7-5-4-6-8-23)25-11-9-21(17-26(25)37-24)22-10-12-27(30-18-22)32-15-13-20(14-16-32)28(34)36-2;1-3-25-19-33(29(35)31-24-7-5-4-6-8-24)26-11-9-22(17-27(26)36-25)23-10-12-28(30-18-23)32-15-13-21(14-16-32)20(2)34;1-3-22-16-35(28(37)33-24-6-5-21(29)12-23(24)30)25-7-4-19(11-26(25)38-22)20-13-31-27(32-14-20)34-9-8-18(15-34)10-17(2)36;1-18-16-31(27(33)29-22-6-4-3-5-7-22)23-10-8-19(14-24(23)35-18)20-9-11-25(28-15-20)30-13-12-21(17-30)26(32)34-2;1-18-16-31(27(33)29-23-6-4-3-5-7-23)24-10-8-20(14-25(24)34-18)21-9-11-26(28-15-21)30-13-12-22(17-30)19(2)32/h4-12,17-18,20,24H,3,13-16,19H2,1-2H3,(H,31,35);4-12,17-18,21,25H,3,13-16,19H2,1-2H3,(H,31,35);4-7,11-14,18,22H,3,8-10,15-16H2,1-2H3,(H,33,37);3-11,14-15,18,21H,12-13,16-17H2,1-2H3,(H,29,33);3-11,14-15,18,22,32H,2,12-13,16-17H2,1H3,(H,29,33).

What are the key properties of 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate?

7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate has a molecular weight of 2452.31 g/mol, XLogP of 27.10, 24 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-(4-acetylpiperidin-1-yl)-3-pyridinyl]-2-ethyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-[3-(1-hydroxyethenyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;methyl 1-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylate;methyl 1-[5-[2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 158018843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).