4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide

C45H59F2N9O6 — CID 170072011

About 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide

4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide (PubChem CID 170072011) has the molecular formula C45H59F2N9O6 and a molecular weight of 860.02 g/mol. Its IUPAC name is 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
• PubChem CID: 170072011
• Molecular Formula: C45H59F2N9O6
• Molecular Weight: 860.02 g/mol
• Exact Mass: 859.46
• IUPAC Name: 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CC3(CCN(CC4CCN(c5ccc(C6CCC(O)NC6=O)cc5OC)CC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C45H59F2N9O6/c1-27(2)56-26-45(46,47)42(60)53(3)35-24-48-43(52-39(35)56)50-33-9-6-30(21-36(33)61-4)40(58)49-31-22-44(23-31)14-18-54(19-15-44)25-28-12-16-55(17-13-28)34-10-7-29(20-37(34)62-5)32-8-11-38(57)51-41(32)59/h6-7,9-10,20-21,24,27-28,31-32,38,57H,8,11-19,22-23,25-26H2,1-5H3,(H,49,58)(H,51,59)(H,48,50,52)
• InChIKey: ARTJRRGIFLCWLQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 164.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.02
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?

The IUPAC name of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide (CID 170072011) is 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide.

What is the SMILES notation for 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?

The canonical SMILES for 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide is COc1cc(C(=O)NC2CC3(CCN(CC4CCN(c5ccc(C6CCC(O)NC6=O)cc5OC)CC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?

The InChIKey is ARTJRRGIFLCWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59F2N9O6/c1-27(2)56-26-45(46,47)42(60)53(3)35-24-48-43(52-39(35)56)50-33-9-6-30(21-36(33)61-4)40(58)49-31-22-44(23-31)14-18-54(19-15-44)25-28-12-16-55(17-13-28)34-10-7-29(20-37(34)62-5)32-8-11-38(57)51-41(32)59/h6-7,9-10,20-21,24,27-28,31-32,38,57H,8,11-19,22-23,25-26H2,1-5H3,(H,49,58)(H,51,59)(H,48,50,52).

What are the key properties of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?

4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide has a molecular weight of 860.02 g/mol, XLogP of 5.27, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 170072011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).