6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one

C24H24N4O3 — CID 86886037

IUPAC6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C3CCN(Cc4cnn(-c5ccccc5)c4)CC3)cc2N1
InChIInChI=1S/C24H24N4O3/c29-23-16-31-22-7-6-19(12-21(22)26-23)24(30)18-8-10-27(11-9-18)14-17-13-25-28(15-17)20-4-2-1-3-5-20/h1-7,12-13,15,18H,8-11,14,16H2,(H,26,29)
InChIKeyCMIBAEFAFYRNKQ-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.30
Rot. Bonds5

About 6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one

6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 86886037) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID86886037
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C3CCN(Cc4cnn(-c5ccccc5)c4)CC3)cc2N1
InChIInChI=1S/C24H24N4O3/c29-23-16-31-22-7-6-19(12-21(22)26-23)24(30)18-8-10-27(11-9-18)14-17-13-25-28(15-17)20-4-2-1-3-5-20/h1-7,12-13,15,18H,8-11,14,16H2,(H,26,29)
InChIKeyCMIBAEFAFYRNKQ-UHFFFAOYSA-N
XLogP3.30
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

3-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide
CID 17459376
6-[1-[(4-methylquinazolin-2-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 86886035
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478
1-[2-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]acetyl]piperidine-4-carboxamide
CID 95800732
6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 55132753
6-[1-[(2R)-oxolane-2-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51589221
6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46960669
6-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46960676
6-[1-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51598794
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55381378
6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46960659
6-[1-(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 86886257

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one (CID 86886037) is 6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)C3CCN(Cc4cnn(-c5ccccc5)c4)CC3)cc2N1.
What is the InChIKey of 6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CMIBAEFAFYRNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c29-23-16-31-22-7-6-19(12-21(22)26-23)24(30)18-8-10-27(11-9-18)14-17-13-25-28(15-17)20-4-2-1-3-5-20/h1-7,12-13,15,18H,8-11,14,16H2,(H,26,29).
What are the key properties of 6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 416.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 86886037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).