7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C50H45F3N14O4 — CID 146430995

About 7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one

7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 146430995) has the molecular formula C50H45F3N14O4 and a molecular weight of 963.00 g/mol. Its IUPAC name is 7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 146430995
• Molecular Formula: C50H45F3N14O4
• Molecular Weight: 963.00 g/mol
• Exact Mass: 962.37
• IUPAC Name: 7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: CC(C)n1c(-c2cccc(N3CCOc4ccc(-n5cnc(C6CC6)c5)cc4C3=O)n2)nnc1C1CC1c1cn(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C(F)(F)F)n2)CCO3)cn1
• InChI: InChI=1S/C50H45F3N14O4/c1-28(2)67-45(60-61-47(67)38-7-5-9-44(58-38)65-17-19-71-41-14-12-31(20-35(41)49(65)69)62-23-39(54-25-62)30-10-11-30)34-22-33(34)40-24-63(26-55-40)32-13-15-42-36(21-32)48(68)64(16-18-70-42)43-8-4-6-37(57-43)46-59-56-27-66(46)29(3)50(51,52)53/h4-9,12-15,20-21,23-30,33-34H,10-11,16-19,22H2,1-3H3
• InChIKey: XCPDFLBNXWKCOG-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 181.92 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.00
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 146430995) is 7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CC(C)n1c(-c2cccc(N3CCOc4ccc(-n5cnc(C6CC6)c5)cc4C3=O)n2)nnc1C1CC1c1cn(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C(F)(F)F)n2)CCO3)cn1.

What is the InChIKey of 7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is XCPDFLBNXWKCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45F3N14O4/c1-28(2)67-45(60-61-47(67)38-7-5-9-44(58-38)65-17-19-71-41-14-12-31(20-35(41)49(65)69)62-23-39(54-25-62)30-10-11-30)34-22-33(34)40-24-63(26-55-40)32-13-15-42-36(21-32)48(68)64(16-18-70-42)43-8-4-6-37(57-43)46-59-56-27-66(46)29(3)50(51,52)53/h4-9,12-15,20-21,23-30,33-34H,10-11,16-19,22H2,1-3H3.

What are the key properties of 7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 963.00 g/mol, XLogP of 8.30, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[5-[6-[7-(4-cyclopropylimidazol-1-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]-2-pyridinyl]-4-propan-2-yl-1,2,4-triazol-3-yl]cyclopropyl]imidazol-1-yl]-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 146430995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).