methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate

C29H25BrCl2N2O5 — CID 170013910

About methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate

methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate (PubChem CID 170013910) has the molecular formula C29H25BrCl2N2O5 and a molecular weight of 632.34 g/mol. Its IUPAC name is methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate
• PubChem CID: 170013910
• Molecular Formula: C29H25BrCl2N2O5
• Molecular Weight: 632.34 g/mol
• Exact Mass: 630.03
• IUPAC Name: methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate
• SMILES: COC(=O)c1ccc(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(Br)cc2Cl)C3)cc1N1C2CCC1COC2
• InChI: InChI=1S/C29H25BrCl2N2O5/c1-37-29(36)22-8-5-16(9-25(22)34-19-6-7-20(34)14-38-13-19)21-4-2-3-17-12-33(15-39-27(17)21)28(35)26-23(31)10-18(30)11-24(26)32/h2-5,8-11,19-20H,6-7,12-15H2,1H3
• InChIKey: ZUKWTBLPMWBMTE-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.34
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate?

The IUPAC name of methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate (CID 170013910) is methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate.

What is the SMILES notation for methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate?

The canonical SMILES for methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate is COC(=O)c1ccc(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(Br)cc2Cl)C3)cc1N1C2CCC1COC2.

What is the InChIKey of methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate?

The InChIKey is ZUKWTBLPMWBMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrCl2N2O5/c1-37-29(36)22-8-5-16(9-25(22)34-19-6-7-20(34)14-38-13-19)21-4-2-3-17-12-33(15-39-27(17)21)28(35)26-23(31)10-18(30)11-24(26)32/h2-5,8-11,19-20H,6-7,12-15H2,1H3.

What are the key properties of methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate?

methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate has a molecular weight of 632.34 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-(4-bromo-2,6-dichlorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate is sourced from PubChem (CID 170013910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).