2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide

C16H13Cl2F3N4O4 — CID 23502528

IUPAC2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide
SMILESCC(Cl)C(=O)Nc1c2c(cc(F)c1-c1nn(C)c(OC(F)F)c1Cl)OCC(=O)N2
InChIInChI=1S/C16H13Cl2F3N4O4/c1-5(17)14(27)23-13-9(6(19)3-7-11(13)22-8(26)4-28-7)12-10(18)15(25(2)24-12)29-16(20)21/h3,5,16H,4H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyVFPNNRAFAVFGEW-UHFFFAOYSA-N
MW453.20 g/mol
LogP3.38
Rot. Bonds5

About 2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide

2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide (PubChem CID 23502528) has the molecular formula C16H13Cl2F3N4O4 and a molecular weight of 453.20 g/mol. Its IUPAC name is 2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide
PubChem CID23502528
Molecular FormulaC16H13Cl2F3N4O4
Molecular Weight453.20 g/mol
Exact Mass452.03
IUPAC Name2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide
SMILESCC(Cl)C(=O)Nc1c2c(cc(F)c1-c1nn(C)c(OC(F)F)c1Cl)OCC(=O)N2
InChIInChI=1S/C16H13Cl2F3N4O4/c1-5(17)14(27)23-13-9(6(19)3-7-11(13)22-8(26)4-28-7)12-10(18)15(25(2)24-12)29-16(20)21/h3,5,16H,4H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyVFPNNRAFAVFGEW-UHFFFAOYSA-N
XLogP3.38
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.20
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide?
The IUPAC name of 2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide (CID 23502528) is 2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide.
What is the SMILES notation for 2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide?
The canonical SMILES for 2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide is CC(Cl)C(=O)Nc1c2c(cc(F)c1-c1nn(C)c(OC(F)F)c1Cl)OCC(=O)N2.
What is the InChIKey of 2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide?
The InChIKey is VFPNNRAFAVFGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N4O4/c1-5(17)14(27)23-13-9(6(19)3-7-11(13)22-8(26)4-28-7)12-10(18)15(25(2)24-12)29-16(20)21/h3,5,16H,4H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide?
2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide has a molecular weight of 453.20 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]propanamide is sourced from PubChem (CID 23502528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).