7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide

C22H22Cl2F2N4O4 — CID 146457739

About 7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide

7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide (PubChem CID 146457739) has the molecular formula C22H22Cl2F2N4O4 and a molecular weight of 515.34 g/mol. Its IUPAC name is 7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide
• PubChem CID: 146457739
• Molecular Formula: C22H22Cl2F2N4O4
• Molecular Weight: 515.34 g/mol
• Exact Mass: 514.10
• IUPAC Name: 7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide
• SMILES: O=C(COc1ccc(F)c(Cl)c1)NN1CCC(NC(=O)C2COc3cc(Cl)c(F)cc3N2)CC1
• InChI: InChI=1S/C22H22Cl2F2N4O4/c23-14-7-13(1-2-16(14)25)33-11-21(31)29-30-5-3-12(4-6-30)27-22(32)19-10-34-20-8-15(24)17(26)9-18(20)28-19/h1-2,7-9,12,19,28H,3-6,10-11H2,(H,27,32)(H,29,31)
• InChIKey: CZFVKCRBKDVTFC-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.34
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide?

The IUPAC name of 7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide (CID 146457739) is 7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide.

What is the SMILES notation for 7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide?

The canonical SMILES for 7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide is O=C(COc1ccc(F)c(Cl)c1)NN1CCC(NC(=O)C2COc3cc(Cl)c(F)cc3N2)CC1.

What is the InChIKey of 7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide?

The InChIKey is CZFVKCRBKDVTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F2N4O4/c23-14-7-13(1-2-16(14)25)33-11-21(31)29-30-5-3-12(4-6-30)27-22(32)19-10-34-20-8-15(24)17(26)9-18(20)28-19/h1-2,7-9,12,19,28H,3-6,10-11H2,(H,27,32)(H,29,31).

What are the key properties of 7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide?

7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide has a molecular weight of 515.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide is sourced from PubChem (CID 146457739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).