N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine

C60H71FN10O4 — CID 91453600

About N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine

N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine (PubChem CID 91453600) has the molecular formula C60H71FN10O4 and a molecular weight of 1015.29 g/mol. Its IUPAC name is N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine.

Molecular Properties

• Compound Name: N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine
• PubChem CID: 91453600
• Molecular Formula: C60H71FN10O4
• Molecular Weight: 1015.29 g/mol
• Exact Mass: 1014.56
• IUPAC Name: N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine
• SMILES: COc1ccc(-c2ccc3c(c2)CN(c2nc(CN(C)CC4CN(c5nc(CN(C)C)nc6c5CC(C)(C)CC6)Cc5cc(-c6ccc7nc(CF)[nH]c7c6)ccc5O4)nc4c2CC(C)(C)CC4)CCO3)cc1OC
• InChI: InChI=1S/C60H71FN10O4/c1-59(2)20-18-46-44(28-59)57(70-22-23-74-50-15-11-38(24-41(50)31-70)40-13-17-52(72-8)53(27-40)73-9)67-56(63-46)36-69(7)33-43-34-71(58-45-29-60(3,4)21-19-47(45)62-55(66-58)35-68(5)6)32-42-25-37(12-16-51(42)75-43)39-10-14-48-49(26-39)65-54(30-61)64-48/h10-17,24-27,43H,18-23,28-36H2,1-9H3,(H,64,65)
• InChIKey: YRJRPVDPCHPOQS-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 130.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.29
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine?

The IUPAC name of N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine (CID 91453600) is N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine.

What is the SMILES notation for N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine?

The canonical SMILES for N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine is COc1ccc(-c2ccc3c(c2)CN(c2nc(CN(C)CC4CN(c5nc(CN(C)C)nc6c5CC(C)(C)CC6)Cc5cc(-c6ccc7nc(CF)[nH]c7c6)ccc5O4)nc4c2CC(C)(C)CC4)CCO3)cc1OC.

What is the InChIKey of N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine?

The InChIKey is YRJRPVDPCHPOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H71FN10O4/c1-59(2)20-18-46-44(28-59)57(70-22-23-74-50-15-11-38(24-41(50)31-70)40-13-17-52(72-8)53(27-40)73-9)67-56(63-46)36-69(7)33-43-34-71(58-45-29-60(3,4)21-19-47(45)62-55(66-58)35-68(5)6)32-42-25-37(12-16-51(42)75-43)39-10-14-48-49(26-39)65-54(30-61)64-48/h10-17,24-27,43H,18-23,28-36H2,1-9H3,(H,64,65).

What are the key properties of N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine?

N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine has a molecular weight of 1015.29 g/mol, XLogP of 10.35, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[7-(3,4-dimethoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]-1-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-[2-(fluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 91453600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).