6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H23Cl2F2N3O5 — CID 174169074

About 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 174169074) has the molecular formula C25H23Cl2F2N3O5 and a molecular weight of 554.38 g/mol. Its IUPAC name is 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 174169074
• Molecular Formula: C25H23Cl2F2N3O5
• Molecular Weight: 554.38 g/mol
• Exact Mass: 553.10
• IUPAC Name: 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)C1CN(C(=O)[C@@H]2C[C@@H]2F)c2cc(Cl)ccc2O1
• InChI: InChI=1S/C25H23Cl2F2N3O5/c1-13(6-7-30-23(33)12-36-15-3-4-17(27)19(29)9-15)31-24(34)22-11-32(25(35)16-10-18(16)28)20-8-14(26)2-5-21(20)37-22/h2-5,8-9,16,18,22H,1,6-7,10-12H2,(H,30,33)(H,31,34)/t16-,18+,22?/m1/s1
• InChIKey: DUTAXSZOSGTYDZ-CKYAKLRSSA-N
• XLogP: 3.80
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.38
LogP ≤ 5	3.80
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]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 174169074) is 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-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]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)C1CN(C(=O)[C@@H]2C[C@@H]2F)c2cc(Cl)ccc2O1.

What is the InChIKey of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is DUTAXSZOSGTYDZ-CKYAKLRSSA-N. The full InChI is InChI=1S/C25H23Cl2F2N3O5/c1-13(6-7-30-23(33)12-36-15-3-4-17(27)19(29)9-15)31-24(34)22-11-32(25(35)16-10-18(16)28)20-8-14(26)2-5-21(20)37-22/h2-5,8-9,16,18,22H,1,6-7,10-12H2,(H,30,33)(H,31,34)/t16-,18+,22?/m1/s1.

What are the key properties of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 554.38 g/mol, XLogP of 3.80, 9 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]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 174169074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).