4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate

C59H46Cl2N6O8 — CID 159233993

About 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate (PubChem CID 159233993) has the molecular formula C59H46Cl2N6O8 and a molecular weight of 1037.96 g/mol. Its IUPAC name is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate.

Molecular Properties

• Compound Name: 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate
• PubChem CID: 159233993
• Molecular Formula: C59H46Cl2N6O8
• Molecular Weight: 1037.96 g/mol
• Exact Mass: 1036.28
• IUPAC Name: 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate
• SMILES: COC(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccncc1.O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccncc1
• InChI: InChI=1S/C30H24ClN3O4.C29H22ClN3O4/c1-38-30(37)25-7-5-19(14-26(25)20-9-12-32-13-10-20)18-34-27(17-23-4-2-3-11-33-23)28(35)16-21-15-22(31)6-8-24(21)29(34)36;30-21-5-7-23-20(14-21)15-27(34)26(16-22-3-1-2-10-32-22)33(28(23)35)17-18-4-6-24(29(36)37)25(13-18)19-8-11-31-12-9-19/h2-15,27H,16-18H2,1H3;1-14,26H,15-17H2,(H,36,37)/t27-;26-/m11/s1
• InChIKey: KTFZRBXIVKUXRN-FQNQXDFGSA-N
• XLogP: 9.84
• TPSA: 189.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.96
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate?

The IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate (CID 159233993) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate.

What is the SMILES notation for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate?

The canonical SMILES for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate is COC(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccncc1.O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccncc1.

What is the InChIKey of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate?

The InChIKey is KTFZRBXIVKUXRN-FQNQXDFGSA-N. The full InChI is InChI=1S/C30H24ClN3O4.C29H22ClN3O4/c1-38-30(37)25-7-5-19(14-26(25)20-9-12-32-13-10-20)18-34-27(17-23-4-2-3-11-33-23)28(35)16-21-15-22(31)6-8-24(21)29(34)36;30-21-5-7-23-20(14-21)15-27(34)26(16-22-3-1-2-10-32-22)33(28(23)35)17-18-4-6-24(29(36)37)25(13-18)19-8-11-31-12-9-19/h2-15,27H,16-18H2,1H3;1-14,26H,15-17H2,(H,36,37)/t27-;26-/m11/s1.

What are the key properties of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate?

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate has a molecular weight of 1037.96 g/mol, XLogP of 9.84, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate is sourced from PubChem (CID 159233993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).