2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C25H29N3O4 — CID 41183874

IUPAC2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C([C@@H]1CCCO1)N1CCN(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C25H29N3O4/c29-24(17-26-12-14-27(15-13-26)25(30)23-11-6-16-31-23)28-20-9-4-5-10-22(20)32-18-21(28)19-7-2-1-3-8-19/h1-5,7-10,21,23H,6,11-18H2/t21-,23+/m1/s1
InChIKeyCOLFSRHFHTXUKO-GGAORHGYSA-N
MW435.52 g/mol
LogP2.48
Rot. Bonds4

About 2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 41183874) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID41183874
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C([C@@H]1CCCO1)N1CCN(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C25H29N3O4/c29-24(17-26-12-14-27(15-13-26)25(30)23-11-6-16-31-23)28-20-9-4-5-10-22(20)32-18-21(28)19-7-2-1-3-8-19/h1-5,7-10,21,23H,6,11-18H2/t21-,23+/m1/s1
InChIKeyCOLFSRHFHTXUKO-GGAORHGYSA-N
XLogP2.48
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 9344982
2-[(2S)-2-methylpiperidin-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 98938846
2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 69448868
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide
CID 40927516
2-(4-methylpiperidin-1-ium-1-yl)-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9346732
oxolan-2-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 110871538
[4-(2-methylphenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 27233042
[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 2077821
oxolan-2-yl-[4-[(E)-2-phenylpent-2-enyl]-1,4-diazepan-1-yl]methanone
CID 138385577
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536
N-(2-cyanoethyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 78789242
2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 95763078

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 41183874) is 2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is O=C([C@@H]1CCCO1)N1CCN(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is COLFSRHFHTXUKO-GGAORHGYSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-24(17-26-12-14-27(15-13-26)25(30)23-11-6-16-31-23)28-20-9-4-5-10-22(20)32-18-21(28)19-7-2-1-3-8-19/h1-5,7-10,21,23H,6,11-18H2/t21-,23+/m1/s1.
What are the key properties of 2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 435.52 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 41183874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).