1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one

C29H35F2N7O3 — CID 143924316

About 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one

1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one (PubChem CID 143924316) has the molecular formula C29H35F2N7O3 and a molecular weight of 567.64 g/mol. Its IUPAC name is 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
• PubChem CID: 143924316
• Molecular Formula: C29H35F2N7O3
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.28
• IUPAC Name: 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
• SMILES: CC(CO)C(=O)N1CCC(N2C=CCCc3c2nc(N2CCOCC2)nc3-n2c(C(F)F)nc3ccccc32)CC1
• InChI: InChI=1S/C29H35F2N7O3/c1-19(18-39)28(40)35-12-9-20(10-13-35)37-11-5-4-6-21-25(37)33-29(36-14-16-41-17-15-36)34-26(21)38-23-8-3-2-7-22(23)32-27(38)24(30)31/h2-3,5,7-8,11,19-20,24,39H,4,6,9-10,12-18H2,1H3
• InChIKey: CQUVKQZQIKNMGN-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 99.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?

The IUPAC name of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one (CID 143924316) is 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one.

What is the SMILES notation for 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?

The canonical SMILES for 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one is CC(CO)C(=O)N1CCC(N2C=CCCc3c2nc(N2CCOCC2)nc3-n2c(C(F)F)nc3ccccc32)CC1.

What is the InChIKey of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?

The InChIKey is CQUVKQZQIKNMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O3/c1-19(18-39)28(40)35-12-9-20(10-13-35)37-11-5-4-6-21-25(37)33-29(36-14-16-41-17-15-36)34-26(21)38-23-8-3-2-7-22(23)32-27(38)24(30)31/h2-3,5,7-8,11,19-20,24,39H,4,6,9-10,12-18H2,1H3.

What are the key properties of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?

1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one has a molecular weight of 567.64 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 143924316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).