(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one

C22H27FN4O3 — CID 134497272

IUPAC(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one
SMILESCC(=O)N1CCC(c2cc(F)c3c(c2)N(Cc2c(C)nn(C)c2C)C(=O)[C@@H](C)O3)C1
InChIInChI=1S/C22H27FN4O3/c1-12-18(13(2)25(5)24-12)11-27-20-9-17(16-6-7-26(10-16)15(4)28)8-19(23)21(20)30-14(3)22(27)29/h8-9,14,16H,6-7,10-11H2,1-5H3/t14-,16?/m1/s1
InChIKeyACLCKFNFHMXRTH-IURRXHLWSA-N
MW414.48 g/mol
LogP2.83
Rot. Bonds3

About (2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one

(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 134497272) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is (2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID134497272
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one
SMILESCC(=O)N1CCC(c2cc(F)c3c(c2)N(Cc2c(C)nn(C)c2C)C(=O)[C@@H](C)O3)C1
InChIInChI=1S/C22H27FN4O3/c1-12-18(13(2)25(5)24-12)11-27-20-9-17(16-6-7-26(10-16)15(4)28)8-19(23)21(20)30-14(3)22(27)29/h8-9,14,16H,6-7,10-11H2,1-5H3/t14-,16?/m1/s1
InChIKeyACLCKFNFHMXRTH-IURRXHLWSA-N
XLogP2.83
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one (CID 134497272) is (2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one is CC(=O)N1CCC(c2cc(F)c3c(c2)N(Cc2c(C)nn(C)c2C)C(=O)[C@@H](C)O3)C1.
What is the InChIKey of (2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is ACLCKFNFHMXRTH-IURRXHLWSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-12-18(13(2)25(5)24-12)11-27-20-9-17(16-6-7-26(10-16)15(4)28)8-19(23)21(20)30-14(3)22(27)29/h8-9,14,16H,6-7,10-11H2,1-5H3/t14-,16?/m1/s1.
What are the key properties of (2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one?
(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 414.48 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 134497272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).