N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide

C38H49N5O4 — CID 135564178

About N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide

N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide (PubChem CID 135564178) has the molecular formula C38H49N5O4 and a molecular weight of 639.84 g/mol. Its IUPAC name is N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide.

Molecular Properties

• Compound Name: N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
• PubChem CID: 135564178
• Molecular Formula: C38H49N5O4
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.38
• IUPAC Name: N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
• SMILES: Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cc3c2OCCCN3C2CCOCC2)c2c1CCCC2
• InChI: InChI=1S/C38H49N5O4/c1-26-31-6-3-4-7-32(31)34(38(45)40-26)24-39-37(44)33-22-29(28-10-8-27(9-11-28)25-42-17-15-41(2)16-18-42)23-35-36(33)47-19-5-14-43(35)30-12-20-46-21-13-30/h8-11,22-23,30H,3-7,12-21,24-25H2,1-2H3,(H,39,44)(H,40,45)
• InChIKey: OLGKXVCRZLQWRT-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 90.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide?

The IUPAC name of N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide (CID 135564178) is N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide.

What is the SMILES notation for N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide?

The canonical SMILES for N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide is Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cc3c2OCCCN3C2CCOCC2)c2c1CCCC2.

What is the InChIKey of N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide?

The InChIKey is OLGKXVCRZLQWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O4/c1-26-31-6-3-4-7-32(31)34(38(45)40-26)24-39-37(44)33-22-29(28-10-8-27(9-11-28)25-42-17-15-41(2)16-18-42)23-35-36(33)47-19-5-14-43(35)30-12-20-46-21-13-30/h8-11,22-23,30H,3-7,12-21,24-25H2,1-2H3,(H,39,44)(H,40,45).

What are the key properties of N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide?

N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide has a molecular weight of 639.84 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide is sourced from PubChem (CID 135564178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).