(11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

C27H28BrNO2 — CID 10648325

About (11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

(11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 10648325) has the molecular formula C27H28BrNO2 and a molecular weight of 478.43 g/mol. Its IUPAC name is (11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

• Compound Name: (11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
• PubChem CID: 10648325
• Molecular Formula: C27H28BrNO2
• Molecular Weight: 478.43 g/mol
• Exact Mass: 477.13
• IUPAC Name: (11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1c2ccccc2COc2ccc(Br)cc21
• InChI: InChI=1S/C27H28BrNO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)29-27(30)25-22-9-6-5-8-18(22)15-31-24-13-12-19(28)14-23(24)25/h5-14,16-17,25H,15H2,1-4H3,(H,29,30)/t25-/m1/s1
• InChIKey: AJLGIHBSQSODDV-RUZDIDTESA-N
• XLogP: 7.36
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.43
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?

The IUPAC name of (11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 10648325) is (11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

What is the SMILES notation for (11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?

The canonical SMILES for (11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1c2ccccc2COc2ccc(Br)cc21.

What is the InChIKey of (11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?

The InChIKey is AJLGIHBSQSODDV-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28BrNO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)29-27(30)25-22-9-6-5-8-18(22)15-31-24-13-12-19(28)14-23(24)25/h5-14,16-17,25H,15H2,1-4H3,(H,29,30)/t25-/m1/s1.

What are the key properties of (11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?

(11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 478.43 g/mol, XLogP of 7.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 10648325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).