8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C34H35N7O2 — CID 90008643

About 8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 90008643) has the molecular formula C34H35N7O2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 90008643
• Molecular Formula: C34H35N7O2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.29
• IUPAC Name: 8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: Cc1c(-c2ncnc3[nH]c(-c4cnn(C5CCN(C)CC5)c4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O
• InChI: InChI=1S/C34H35N7O2/c1-21-26(4-3-5-30(21)40-14-15-43-31-16-23(22-6-7-22)8-9-27(31)34(40)42)32-28-17-29(38-33(28)36-20-35-32)24-18-37-41(19-24)25-10-12-39(2)13-11-25/h3-5,8-9,16-20,22,25H,6-7,10-15H2,1-2H3,(H,35,36,38)
• InChIKey: CWSOXPFQRKXROZ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 90008643) is 8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1c(-c2ncnc3[nH]c(-c4cnn(C5CCN(C)CC5)c4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O.

What is the InChIKey of 8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is CWSOXPFQRKXROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O2/c1-21-26(4-3-5-30(21)40-14-15-43-31-16-23(22-6-7-22)8-9-27(31)34(40)42)32-28-17-29(38-33(28)36-20-35-32)24-18-37-41(19-24)25-10-12-39(2)13-11-25/h3-5,8-9,16-20,22,25H,6-7,10-15H2,1-2H3,(H,35,36,38).

What are the key properties of 8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 573.70 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-4-[2-methyl-3-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 90008643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).