N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide

C28H30ClN3O2 — CID 69200329

About N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide

N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide (PubChem CID 69200329) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide
• PubChem CID: 69200329
• Molecular Formula: C28H30ClN3O2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.20
• IUPAC Name: N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(CCN2CCCC2CN2c3cc(Cl)ccc3COc3ccccc32)cc1
• InChI: InChI=1S/C28H30ClN3O2/c1-20(33)30-24-12-8-21(9-13-24)14-16-31-15-4-5-25(31)18-32-26-6-2-3-7-28(26)34-19-22-10-11-23(29)17-27(22)32/h2-3,6-13,17,25H,4-5,14-16,18-19H2,1H3,(H,30,33)
• InChIKey: GRKVGZRQFICQOZ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide?

The IUPAC name of N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide (CID 69200329) is N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide is CC(=O)Nc1ccc(CCN2CCCC2CN2c3cc(Cl)ccc3COc3ccccc32)cc1.

What is the InChIKey of N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide?

The InChIKey is GRKVGZRQFICQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-20(33)30-24-12-8-21(9-13-24)14-16-31-15-4-5-25(31)18-32-26-6-2-3-7-28(26)34-19-22-10-11-23(29)17-27(22)32/h2-3,6-13,17,25H,4-5,14-16,18-19H2,1H3,(H,30,33).

What are the key properties of N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide?

N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide has a molecular weight of 476.02 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-[(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 69200329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).