6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H26Cl2F3N3O5 — CID 155260173

About 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 155260173) has the molecular formula C28H26Cl2F3N3O5 and a molecular weight of 612.43 g/mol. Its IUPAC name is 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 155260173
• Molecular Formula: C28H26Cl2F3N3O5
• Molecular Weight: 612.43 g/mol
• Exact Mass: 611.12
• IUPAC Name: 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC1(C(=O)N2CC(C(=O)NC3CC4(NC(=O)COc5ccc(Cl)c(F)c5)CC3C4)Oc3ccc(Cl)cc32)CC1(F)F
• InChI: InChI=1S/C28H26Cl2F3N3O5/c1-26(13-28(26,32)33)25(39)36-11-22(41-21-5-2-15(29)6-20(21)36)24(38)34-19-10-27(8-14(19)9-27)35-23(37)12-40-16-3-4-17(30)18(31)7-16/h2-7,14,19,22H,8-13H2,1H3,(H,34,38)(H,35,37)
• InChIKey: UKLYXHRTGDRRHI-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.43
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 155260173) is 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC1(C(=O)N2CC(C(=O)NC3CC4(NC(=O)COc5ccc(Cl)c(F)c5)CC3C4)Oc3ccc(Cl)cc32)CC1(F)F.

What is the InChIKey of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is UKLYXHRTGDRRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F3N3O5/c1-26(13-28(26,32)33)25(39)36-11-22(41-21-5-2-15(29)6-20(21)36)24(38)34-19-10-27(8-14(19)9-27)35-23(37)12-40-16-3-4-17(30)18(31)7-16/h2-7,14,19,22H,8-13H2,1H3,(H,34,38)(H,35,37).

What are the key properties of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 612.43 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 155260173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).