2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine

C74H73N7O6 — CID 159542612

About 2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine

2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 159542612) has the molecular formula C74H73N7O6 and a molecular weight of 1156.44 g/mol. Its IUPAC name is 2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 159542612
• Molecular Formula: C74H73N7O6
• Molecular Weight: 1156.44 g/mol
• Exact Mass: 1155.56
• IUPAC Name: 2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine
• SMILES: C1=C(c2c[nH]c3ncccc23)CCN(CC2CN(c3ccccc3)c3ccccc3O2)C1.CC(=O)C1CN(c2ccccc2)c2ccccc2O1.CCC1CN(c2ccccc2)c2ccccc2O1.OCC1CN(c2ccccc2)c2ccccc2O1
• InChI: InChI=1S/C27H26N4O.C16H15NO2.C16H17NO.C15H15NO2/c1-2-7-21(8-3-1)31-19-22(32-26-11-5-4-10-25(26)31)18-30-15-12-20(13-16-30)24-17-29-27-23(24)9-6-14-28-27;1-12(18)16-11-17(13-7-3-2-4-8-13)14-9-5-6-10-15(14)19-16;1-2-14-12-17(13-8-4-3-5-9-13)15-10-6-7-11-16(15)18-14;17-11-13-10-16(12-6-2-1-3-7-12)14-8-4-5-9-15(14)18-13/h1-12,14,17,22H,13,15-16,18-19H2,(H,28,29);2-10,16H,11H2,1H3;3-11,14H,2,12H2,1H3;1-9,13,17H,10-11H2
• InChIKey: MEKFGHUACQMVTH-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 119.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.44
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine (CID 159542612) is 2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine is C1=C(c2c[nH]c3ncccc23)CCN(CC2CN(c3ccccc3)c3ccccc3O2)C1.CC(=O)C1CN(c2ccccc2)c2ccccc2O1.CCC1CN(c2ccccc2)c2ccccc2O1.OCC1CN(c2ccccc2)c2ccccc2O1.

What is the InChIKey of 2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine?

The InChIKey is MEKFGHUACQMVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O.C16H15NO2.C16H17NO.C15H15NO2/c1-2-7-21(8-3-1)31-19-22(32-26-11-5-4-10-25(26)31)18-30-15-12-20(13-16-30)24-17-29-27-23(24)9-6-14-28-27;1-12(18)16-11-17(13-7-3-2-4-8-13)14-9-5-6-10-15(14)19-16;1-2-14-12-17(13-8-4-3-5-9-13)15-10-6-7-11-16(15)18-14;17-11-13-10-16(12-6-2-1-3-7-12)14-8-4-5-9-15(14)18-13/h1-12,14,17,22H,13,15-16,18-19H2,(H,28,29);2-10,16H,11H2,1H3;3-11,14H,2,12H2,1H3;1-9,13,17H,10-11H2.

What are the key properties of 2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine?

2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 1156.44 g/mol, XLogP of 15.00, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-4-phenyl-2,3-dihydro-1,4-benzoxazine;1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanone;(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol;4-phenyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159542612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).