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

C33H33N7O3 — CID 136501826

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

4-[3-[6-(2-cyclohexyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 136501826) has the molecular formula C33H33N7O3 and a molecular weight of 575.67 g/mol. Its IUPAC name is 4-[3-[6-(2-cyclohexyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 4-[3-[6-(2-cyclohexyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 136501826
• Molecular Formula: C33H33N7O3
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.26
• IUPAC Name: 4-[3-[6-(2-cyclohexyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: O=C1c2ccc(C3CC3)cc2OCCN1c1cccc(-c2ncnc3[nH]c(-c4cnn(C5CCCCC5)n4)cc23)c1CO
• InChI: InChI=1S/C33H33N7O3/c41-18-26-23(7-4-8-29(26)39-13-14-43-30-15-21(20-9-10-20)11-12-24(30)33(39)42)31-25-16-27(37-32(25)35-19-34-31)28-17-36-40(38-28)22-5-2-1-3-6-22/h4,7-8,11-12,15-17,19-20,22,41H,1-3,5-6,9-10,13-14,18H2,(H,34,35,37)
• InChIKey: AZHHQZQJTHKCKM-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 122.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[3-[6-(2-cyclohexyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one (CID 136501826) is 4-[3-[6-(2-cyclohexyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one.

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

The canonical SMILES for 4-[3-[6-(2-cyclohexyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2ccc(C3CC3)cc2OCCN1c1cccc(-c2ncnc3[nH]c(-c4cnn(C5CCCCC5)n4)cc23)c1CO.

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

The InChIKey is AZHHQZQJTHKCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O3/c41-18-26-23(7-4-8-29(26)39-13-14-43-30-15-21(20-9-10-20)11-12-24(30)33(39)42)31-25-16-27(37-32(25)35-19-34-31)28-17-36-40(38-28)22-5-2-1-3-6-22/h4,7-8,11-12,15-17,19-20,22,41H,1-3,5-6,9-10,13-14,18H2,(H,34,35,37).

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

4-[3-[6-(2-cyclohexyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 575.67 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-(2-cyclohexyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 136501826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).