N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide

C28H32BrN3O4 — CID 123625313

About N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide

N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide (PubChem CID 123625313) has the molecular formula C28H32BrN3O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide
• PubChem CID: 123625313
• Molecular Formula: C28H32BrN3O4
• Molecular Weight: 554.49 g/mol
• Exact Mass: 553.16
• IUPAC Name: N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC1CCCCOc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
• InChI: InChI=1S/C28H32BrN3O4/c1-18(30-2)27(33)31-23-8-6-7-15-36-26-10-5-4-9-24(26)32(28(23)34)17-22-21-13-12-20(29)16-19(21)11-14-25(22)35-3/h4-5,9-14,16,18,23,30H,6-8,15,17H2,1-3H3,(H,31,33)
• InChIKey: NBTJTIOCPZJMDV-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide (CID 123625313) is N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1CCCCOc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.

What is the InChIKey of N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide?

The InChIKey is NBTJTIOCPZJMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O4/c1-18(30-2)27(33)31-23-8-6-7-15-36-26-10-5-4-9-24(26)32(28(23)34)17-22-21-13-12-20(29)16-19(21)11-14-25(22)35-3/h4-5,9-14,16,18,23,30H,6-8,15,17H2,1-3H3,(H,31,33).

What are the key properties of N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide?

N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide has a molecular weight of 554.49 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 123625313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).