(4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol

C78H82Cl2F2N14O20 — CID 157106031

About (4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol

(4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol (PubChem CID 157106031) has the molecular formula C78H82Cl2F2N14O20 and a molecular weight of 1644.49 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol.

Molecular Properties

• Compound Name: (4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol
• PubChem CID: 157106031
• Molecular Formula: C78H82Cl2F2N14O20
• Molecular Weight: 1644.49 g/mol
• Exact Mass: 1642.52
• IUPAC Name: (4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol
• SMILES: CC1(O)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)c(F)c3)cc3cccnc32)C1.CC1(O)CN(C(=O)Cn2c(=O)c(C(=O)O)cc3cccnc32)C1.CC1(O)CNC1.CCOC(=O)c1cc2cccnc2n(CC(=O)N2CC(C)(O)C2)c1=O.CCOC(=O)c1cc2cccnc2n(CC(=O)O)c1=O.NCc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C22H20ClFN4O4.C17H19N3O5.C15H15N3O5.C13H12N2O5.C7H7ClFN.C4H9NO/c1-22(32)11-27(12-22)18(29)10-28-19-14(3-2-6-25-19)8-15(21(28)31)20(30)26-9-13-4-5-16(23)17(24)7-13;1-3-25-16(23)12-7-11-5-4-6-18-14(11)20(15(12)22)8-13(21)19-9-17(2,24)10-19;1-15(23)7-17(8-15)11(19)6-18-12-9(3-2-4-16-12)5-10(13(18)20)14(21)22;1-2-20-13(19)9-6-8-4-3-5-14-11(8)15(12(9)18)7-10(16)17;8-6-2-1-5(4-10)3-7(6)9;1-4(6)2-5-3-4/h2-8,32H,9-12H2,1H3,(H,26,30);4-7,24H,3,8-10H2,1-2H3;2-5,23H,6-8H2,1H3,(H,21,22);3-6H,2,7H2,1H3,(H,16,17);1-3H,4,10H2;5-6H,2-3H2,1H3
• InChIKey: AGHTZHIYLKKKBN-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 475.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.49
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol?

The IUPAC name of (4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol (CID 157106031) is (4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol.

What is the SMILES notation for (4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol?

The canonical SMILES for (4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol is CC1(O)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)c(F)c3)cc3cccnc32)C1.CC1(O)CN(C(=O)Cn2c(=O)c(C(=O)O)cc3cccnc32)C1.CC1(O)CNC1.CCOC(=O)c1cc2cccnc2n(CC(=O)N2CC(C)(O)C2)c1=O.CCOC(=O)c1cc2cccnc2n(CC(=O)O)c1=O.NCc1ccc(Cl)c(F)c1.

What is the InChIKey of (4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol?

The InChIKey is AGHTZHIYLKKKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O4.C17H19N3O5.C15H15N3O5.C13H12N2O5.C7H7ClFN.C4H9NO/c1-22(32)11-27(12-22)18(29)10-28-19-14(3-2-6-25-19)8-15(21(28)31)20(30)26-9-13-4-5-16(23)17(24)7-13;1-3-25-16(23)12-7-11-5-4-6-18-14(11)20(15(12)22)8-13(21)19-9-17(2,24)10-19;1-15(23)7-17(8-15)11(19)6-18-12-9(3-2-4-16-12)5-10(13(18)20)14(21)22;1-2-20-13(19)9-6-8-4-3-5-14-11(8)15(12(9)18)7-10(16)17;8-6-2-1-5(4-10)3-7(6)9;1-4(6)2-5-3-4/h2-8,32H,9-12H2,1H3,(H,26,30);4-7,24H,3,8-10H2,1-2H3;2-5,23H,6-8H2,1H3,(H,21,22);3-6H,2,7H2,1H3,(H,16,17);1-3H,4,10H2;5-6H,2-3H2,1H3.

What are the key properties of (4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol?

(4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol has a molecular weight of 1644.49 g/mol, XLogP of 3.50, 17 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-3-fluorophenyl)methanamine;N-[(4-chloro-3-fluorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-(3-ethoxycarbonyl-2-oxo-1,8-naphthyridin-1-yl)acetic acid;ethyl 1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid;3-methylazetidin-3-ol is sourced from PubChem (CID 157106031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).