6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one

C25H21FN4O3 — CID 59281315

IUPAC6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Cn2nc(C)c(-c3ccc4c(c3)NC(=O)CO4)c2-c2ccc(F)cc2)cn1
InChIInChI=1S/C25H21FN4O3/c1-15-24(18-6-9-21-20(11-18)28-22(31)14-33-21)25(17-4-7-19(26)8-5-17)30(29-15)13-16-3-10-23(32-2)27-12-16/h3-12H,13-14H2,1-2H3,(H,28,31)
InChIKeyCWRVMKOIAWKBKX-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.45
Rot. Bonds5

About 6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281315) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281315
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Cn2nc(C)c(-c3ccc4c(c3)NC(=O)CO4)c2-c2ccc(F)cc2)cn1
InChIInChI=1S/C25H21FN4O3/c1-15-24(18-6-9-21-20(11-18)28-22(31)14-33-21)25(17-4-7-19(26)8-5-17)30(29-15)13-16-3-10-23(32-2)27-12-16/h3-12H,13-14H2,1-2H3,(H,28,31)
InChIKeyCWRVMKOIAWKBKX-UHFFFAOYSA-N
XLogP4.45
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281315) is 6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is COc1ccc(Cn2nc(C)c(-c3ccc4c(c3)NC(=O)CO4)c2-c2ccc(F)cc2)cn1.
What is the InChIKey of 6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CWRVMKOIAWKBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-15-24(18-6-9-21-20(11-18)28-22(31)14-33-21)25(17-4-7-19(26)8-5-17)30(29-15)13-16-3-10-23(32-2)27-12-16/h3-12H,13-14H2,1-2H3,(H,28,31).
What are the key properties of 6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 444.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).