3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide

C24H24N4O3 — CID 55863201

IUPAC3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)NCc1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C24H24N4O3/c29-23(13-14-27-21-10-4-5-12-22(21)31-16-24(27)30)25-15-19-18-9-6-11-20(18)28(26-19)17-7-2-1-3-8-17/h1-5,7-8,10,12H,6,9,11,13-16H2,(H,25,29)
InChIKeyBDNFDXKLLGIVOF-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.79
Rot. Bonds6

About 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide

3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide (PubChem CID 55863201) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide
PubChem CID55863201
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)NCc1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C24H24N4O3/c29-23(13-14-27-21-10-4-5-12-22(21)31-16-24(27)30)25-15-19-18-9-6-11-20(18)28(26-19)17-7-2-1-3-8-17/h1-5,7-8,10,12H,6,9,11,13-16H2,(H,25,29)
InChIKeyBDNFDXKLLGIVOF-UHFFFAOYSA-N
XLogP2.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide?
The IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide (CID 55863201) is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide?
The canonical SMILES for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide is O=C(CCN1C(=O)COc2ccccc21)NCc1nn(-c2ccccc2)c2c1CCC2.
What is the InChIKey of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide?
The InChIKey is BDNFDXKLLGIVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c29-23(13-14-27-21-10-4-5-12-22(21)31-16-24(27)30)25-15-19-18-9-6-11-20(18)28(26-19)17-7-2-1-3-8-17/h1-5,7-8,10,12H,6,9,11,13-16H2,(H,25,29).
What are the key properties of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide?
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide has a molecular weight of 416.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide is sourced from PubChem (CID 55863201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).