6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H25Cl2FN4O6 — CID 155717117

About 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 155717117) has the molecular formula C27H25Cl2FN4O6 and a molecular weight of 591.42 g/mol. Its IUPAC name is 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 155717117
• Molecular Formula: C27H25Cl2FN4O6
• Molecular Weight: 591.42 g/mol
• Exact Mass: 590.11
• IUPAC Name: 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: C=C(CC(C)NC(=O)COc1ccc(Cl)c(F)c1)NC(=O)C1CN(C(=O)c2cnoc2C)c2cc(Cl)ccc2O1
• InChI: InChI=1S/C27H25Cl2FN4O6/c1-14(32-25(35)13-38-18-5-6-20(29)21(30)10-18)8-15(2)33-26(36)24-12-34(27(37)19-11-31-40-16(19)3)22-9-17(28)4-7-23(22)39-24/h4-7,9-11,14,24H,2,8,12-13H2,1,3H3,(H,32,35)(H,33,36)
• InChIKey: RLDZIPVAARPYLH-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.42
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 155717117) is 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-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]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C=C(CC(C)NC(=O)COc1ccc(Cl)c(F)c1)NC(=O)C1CN(C(=O)c2cnoc2C)c2cc(Cl)ccc2O1.

What is the InChIKey of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is RLDZIPVAARPYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN4O6/c1-14(32-25(35)13-38-18-5-6-20(29)21(30)10-18)8-15(2)33-26(36)24-12-34(27(37)19-11-31-40-16(19)3)22-9-17(28)4-7-23(22)39-24/h4-7,9-11,14,24H,2,8,12-13H2,1,3H3,(H,32,35)(H,33,36).

What are the key properties of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 591.42 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 155717117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).