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

C26H27N3O2 — CID 9344982

IUPAC1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccccc2)CC1)N1c2ccccc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C26H27N3O2/c30-26(19-27-15-17-28(18-16-27)22-11-5-2-6-12-22)29-23-13-7-8-14-25(23)31-20-24(29)21-9-3-1-4-10-21/h1-14,24H,15-20H2/t24-/m1/s1
InChIKeyWPBFDHMHXLKJIO-XMMPIXPASA-N
MW413.52 g/mol
LogP3.98
Rot. Bonds4

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

1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 9344982) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone
PubChem CID9344982
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccccc2)CC1)N1c2ccccc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C26H27N3O2/c30-26(19-27-15-17-28(18-16-27)22-11-5-2-6-12-22)29-23-13-7-8-14-25(23)31-20-24(29)21-9-3-1-4-10-21/h1-14,24H,15-20H2/t24-/m1/s1
InChIKeyWPBFDHMHXLKJIO-XMMPIXPASA-N
XLogP3.98
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 41183874
2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 69448868
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9348724
2-[(2S)-2-methylpiperidin-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 98938846
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-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40754553
2-(4-methylpiperidin-1-ium-1-yl)-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9346732
2-(2-bromophenyl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 18272208
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 41215320
1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 18192066
3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 8025147
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9326427

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone (CID 9344982) is 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ccccc2)CC1)N1c2ccccc2OC[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is WPBFDHMHXLKJIO-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27N3O2/c30-26(19-27-15-17-28(18-16-27)22-11-5-2-6-12-22)29-23-13-7-8-14-25(23)31-20-24(29)21-9-3-1-4-10-21/h1-14,24H,15-20H2/t24-/m1/s1.
What are the key properties of 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 413.52 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9344982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).