6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H26Cl2FN3O6 — CID 142586616

About 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 142586616) has the molecular formula C27H26Cl2FN3O6 and a molecular weight of 578.42 g/mol. Its IUPAC name is 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 142586616
• Molecular Formula: C27H26Cl2FN3O6
• Molecular Weight: 578.42 g/mol
• Exact Mass: 577.12
• IUPAC Name: 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)C3CN(C(=O)C4CCOC4)c4cc(Cl)ccc4O3)(C1)C2
• InChI: InChI=1S/C27H26Cl2FN3O6/c28-16-1-4-21-20(7-16)33(25(36)15-5-6-37-10-15)9-22(39-21)24(35)32-27-12-26(13-27,14-27)31-23(34)11-38-17-2-3-18(29)19(30)8-17/h1-4,7-8,15,22H,5-6,9-14H2,(H,31,34)(H,32,35)
• InChIKey: IUSLPNYGLNYHGJ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.42
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 142586616) is 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)C3CN(C(=O)C4CCOC4)c4cc(Cl)ccc4O3)(C1)C2.

What is the InChIKey of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is IUSLPNYGLNYHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O6/c28-16-1-4-21-20(7-16)33(25(36)15-5-6-37-10-15)9-22(39-21)24(35)32-27-12-26(13-27,14-27)31-23(34)11-38-17-2-3-18(29)19(30)8-17/h1-4,7-8,15,22H,5-6,9-14H2,(H,31,34)(H,32,35).

What are the key properties of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 578.42 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 142586616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).