8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide

C28H28Cl3N3O2 — CID 46896695

About 8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide

8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide (PubChem CID 46896695) has the molecular formula C28H28Cl3N3O2 and a molecular weight of 544.91 g/mol. Its IUPAC name is 8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
• PubChem CID: 46896695
• Molecular Formula: C28H28Cl3N3O2
• Molecular Weight: 544.91 g/mol
• Exact Mass: 543.12
• IUPAC Name: 8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
• SMILES: CC1(C)C2CCC(CNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c4c3CCOc3cc(Cl)ccc3-4)C1C2
• InChI: InChI=1S/C28H28Cl3N3O2/c1-28(2)16-4-3-15(21(28)11-16)14-32-27(35)25-20-9-10-36-24-13-18(30)5-7-19(24)26(20)34(33-25)23-8-6-17(29)12-22(23)31/h5-8,12-13,15-16,21H,3-4,9-11,14H2,1-2H3,(H,32,35)
• InChIKey: XDWCACNMCDCOIO-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.91
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?

The IUPAC name of 8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide (CID 46896695) is 8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide.

What is the SMILES notation for 8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?

The canonical SMILES for 8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide is CC1(C)C2CCC(CNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c4c3CCOc3cc(Cl)ccc3-4)C1C2.

What is the InChIKey of 8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?

The InChIKey is XDWCACNMCDCOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl3N3O2/c1-28(2)16-4-3-15(21(28)11-16)14-32-27(35)25-20-9-10-36-24-13-18(30)5-7-19(24)26(20)34(33-25)23-8-6-17(29)12-22(23)31/h5-8,12-13,15-16,21H,3-4,9-11,14H2,1-2H3,(H,32,35).

What are the key properties of 8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?

8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide has a molecular weight of 544.91 g/mol, XLogP of 7.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide is sourced from PubChem (CID 46896695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).