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

C30H26Cl2FN3O6 — CID 155256788

About 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 155256788) has the molecular formula C30H26Cl2FN3O6 and a molecular weight of 614.46 g/mol. Its IUPAC name is 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 155256788
• Molecular Formula: C30H26Cl2FN3O6
• Molecular Weight: 614.46 g/mol
• Exact Mass: 613.12
• IUPAC Name: 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(C(=O)N2CC(C(=O)NC34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)Oc3ccc(Cl)cc32)cc1
• InChI: InChI=1S/C30H26Cl2FN3O6/c1-40-19-5-2-17(3-6-19)28(39)36-12-25(42-24-9-4-18(31)10-23(24)36)27(38)35-30-14-29(15-30,16-30)34-26(37)13-41-20-7-8-21(32)22(33)11-20/h2-11,25H,12-16H2,1H3,(H,34,37)(H,35,38)
• InChIKey: DQIBSUTURFGATA-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.46
LogP ≤ 5	4.54
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-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 155256788) is 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(C(=O)N2CC(C(=O)NC34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)Oc3ccc(Cl)cc32)cc1.

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

The InChIKey is DQIBSUTURFGATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O6/c1-40-19-5-2-17(3-6-19)28(39)36-12-25(42-24-9-4-18(31)10-23(24)36)27(38)35-30-14-29(15-30,16-30)34-26(37)13-41-20-7-8-21(32)22(33)11-20/h2-11,25H,12-16H2,1H3,(H,34,37)(H,35,38).

What are the key properties of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 614.46 g/mol, XLogP of 4.54, 8 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-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 155256788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).