4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine

C60H58Cl2N10O9 — CID 159082078

About 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine (PubChem CID 159082078) has the molecular formula C60H58Cl2N10O9 and a molecular weight of 1134.09 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]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine
• PubChem CID: 159082078
• Molecular Formula: C60H58Cl2N10O9
• Molecular Weight: 1134.09 g/mol
• Exact Mass: 1132.38
• IUPAC Name: 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine
• SMILES: C.C.COc1cnc(N)nc1.COc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4CC(=O)[C@H]3Cc3ccccn3)cc2)nc1.O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1
• InChI: InChI=1S/C29H24ClN5O4.C24H19ClN2O4.C5H7N3O.2CH4/c1-39-23-15-32-29(33-16-23)34-27(37)19-7-5-18(6-8-19)17-35-25(14-22-4-2-3-11-31-22)26(36)13-20-12-21(30)9-10-24(20)28(35)38;25-18-8-9-20-17(11-18)12-22(28)21(13-19-3-1-2-10-26-19)27(23(20)29)14-15-4-6-16(7-5-15)24(30)31;1-9-4-2-7-5(6)8-3-4;;/h2-12,15-16,25H,13-14,17H2,1H3,(H,32,33,34,37);1-11,21H,12-14H2,(H,30,31);2-3H,1H3,(H2,6,7,8);2*1H4/t25-;21-;;;/m11.../s1
• InChIKey: KAZDSXHLPOIUQY-SASBSENPSA-N
• XLogP: 9.32
• TPSA: 262.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.09
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine?

The IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine (CID 159082078) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine.

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]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine?

The canonical SMILES for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine is C.C.COc1cnc(N)nc1.COc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4CC(=O)[C@H]3Cc3ccccn3)cc2)nc1.O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1.

What is the InChIKey of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine?

The InChIKey is KAZDSXHLPOIUQY-SASBSENPSA-N. The full InChI is InChI=1S/C29H24ClN5O4.C24H19ClN2O4.C5H7N3O.2CH4/c1-39-23-15-32-29(33-16-23)34-27(37)19-7-5-18(6-8-19)17-35-25(14-22-4-2-3-11-31-22)26(36)13-20-12-21(30)9-10-24(20)28(35)38;25-18-8-9-20-17(11-18)12-22(28)21(13-19-3-1-2-10-26-19)27(23(20)29)14-15-4-6-16(7-5-15)24(30)31;1-9-4-2-7-5(6)8-3-4;;/h2-12,15-16,25H,13-14,17H2,1H3,(H,32,33,34,37);1-11,21H,12-14H2,(H,30,31);2-3H,1H3,(H2,6,7,8);2*1H4/t25-;21-;;;/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]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine?

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine has a molecular weight of 1134.09 g/mol, XLogP of 9.32, 13 rotatable bonds, 3 hydrogen bond donors, and 15 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]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine is sourced from PubChem (CID 159082078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).