7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one)

C110H97ClF3N15O10 — CID 159891237

About 7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one)

7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one) (PubChem CID 159891237) has the molecular formula C110H97ClF3N15O10 and a molecular weight of 1881.53 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one).

Molecular Properties

• Compound Name: 7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one)
• PubChem CID: 159891237
• Molecular Formula: C110H97ClF3N15O10
• Molecular Weight: 1881.53 g/mol
• Exact Mass: 1879.72
• IUPAC Name: 7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one)
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1.Cc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1.Cc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1.O=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1cn2ccccc2n1.O=C1c2cc(-c3ccc(Cl)cc3)ccc2OCCN1Cc1ncccn1
• InChI: InChI=1S/C24H18F3N3O2.C24H25N3O2.2C21H19N3O2.C20H16ClN3O2/c25-24(26,27)18-7-4-16(5-8-18)17-6-9-21-20(13-17)23(31)30(11-12-32-21)15-19-14-29-10-2-1-3-22(29)28-19;1-24(2,3)19-8-5-17(6-9-19)18-7-10-21-20(15-18)23(28)27(13-14-29-21)16-22-25-11-4-12-26-22;2*1-15-3-5-16(6-4-15)17-7-8-19-18(13-17)21(25)24(11-12-26-19)14-20-22-9-2-10-23-20;21-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(25)24(10-11-26-18)13-19-22-8-1-9-23-19/h1-10,13-14H,11-12,15H2;4-12,15H,13-14,16H2,1-3H3;2*2-10,13H,11-12,14H2,1H3;1-9,12H,10-11,13H2
• InChIKey: NUTWLVHCSUNKKG-UHFFFAOYSA-N
• XLogP: 20.34
• TPSA: 268.12 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.53
LogP ≤ 5	20.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one)?

The IUPAC name of 7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one) (CID 159891237) is 7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one).

What is the SMILES notation for 7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one)?

The canonical SMILES for 7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one) is CC(C)(C)c1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1.Cc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1.Cc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1.O=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1cn2ccccc2n1.O=C1c2cc(-c3ccc(Cl)cc3)ccc2OCCN1Cc1ncccn1.

What is the InChIKey of 7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one)?

The InChIKey is NUTWLVHCSUNKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2.C24H25N3O2.2C21H19N3O2.C20H16ClN3O2/c25-24(26,27)18-7-4-16(5-8-18)17-6-9-21-20(13-17)23(31)30(11-12-32-21)15-19-14-29-10-2-1-3-22(29)28-19;1-24(2,3)19-8-5-17(6-9-19)18-7-10-21-20(15-18)23(28)27(13-14-29-21)16-22-25-11-4-12-26-22;2*1-15-3-5-16(6-4-15)17-7-8-19-18(13-17)21(25)24(11-12-26-19)14-20-22-9-2-10-23-20;21-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(25)24(10-11-26-18)13-19-22-8-1-9-23-19/h1-10,13-14H,11-12,15H2;4-12,15H,13-14,16H2,1-3H3;2*2-10,13H,11-12,14H2,1H3;1-9,12H,10-11,13H2.

What are the key properties of 7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one)?

7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one) has a molecular weight of 1881.53 g/mol, XLogP of 20.34, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-tert-butylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;bis(7-(4-methylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one) is sourced from PubChem (CID 159891237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).