2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one

C26H32Cl2N2O2 — CID 10743171

IUPAC2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one
SMILESC[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2ccc(Cl)c(Cl)c2)Oc2ccccc21
InChIInChI=1S/C26H32Cl2N2O2/c1-18-9-8-10-19(2)29(18)15-6-3-7-16-30-23-11-4-5-12-24(23)32-25(26(30)31)20-13-14-21(27)22(28)17-20/h4-5,11-14,17-19,25H,3,6-10,15-16H2,1-2H3/t18-,19+,25?
InChIKeyWMQKPPPXTMEXKK-OOEJVQDLSA-N
MW475.46 g/mol
LogP6.89
Rot. Bonds7

About 2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one

2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one (PubChem CID 10743171) has the molecular formula C26H32Cl2N2O2 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one
PubChem CID10743171
Molecular FormulaC26H32Cl2N2O2
Molecular Weight475.46 g/mol
Exact Mass474.18
IUPAC Name2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one
SMILESC[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2ccc(Cl)c(Cl)c2)Oc2ccccc21
InChIInChI=1S/C26H32Cl2N2O2/c1-18-9-8-10-19(2)29(18)15-6-3-7-16-30-23-11-4-5-12-24(23)32-25(26(30)31)20-13-14-21(27)22(28)17-20/h4-5,11-14,17-19,25H,3,6-10,15-16H2,1-2H3/t18-,19+,25?
InChIKeyWMQKPPPXTMEXKK-OOEJVQDLSA-N
XLogP6.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-Chloro-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1088409
2-(4-Chlorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 873977
(4-Chlorophenyl)(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)methanone
CID 3457106
4-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-4H-benzo[1,4]oxazin-3-one
CID 649246
2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-(2,3-dihydro-benzo[1,4]oxazin-4-yl)-ethanone
CID 9843137
2-(3-Aminomethyl-phenyl)-4-[5-(2,6-dimethyl-piperidin-1-yl)-pentyl]-4H-benzo[1,4]oxazin-3-one
CID 18675252
4-[2-(3-Chloro-phenyl)-2-oxo-ethyl]-2-methyl-4H-benzo[1,4]oxazin-3-one
CID 653184
4-[(2-Chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 653539
2-[2-[2-[4-[(3,4-Dichlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
CID 44315944
4-{2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-ethyl}-4H-benzo[1,4]oxazin-3-one
CID 44335998
4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one
CID 44527434
N-Methyl-N-{1-[3-(3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propyl]-piperidin-4-yl}-2-phenyl-acetamide
CID 46930170

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one (CID 10743171) is 2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one is C[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2ccc(Cl)c(Cl)c2)Oc2ccccc21.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one?
The InChIKey is WMQKPPPXTMEXKK-OOEJVQDLSA-N. The full InChI is InChI=1S/C26H32Cl2N2O2/c1-18-9-8-10-19(2)29(18)15-6-3-7-16-30-23-11-4-5-12-24(23)32-25(26(30)31)20-13-14-21(27)22(28)17-20/h4-5,11-14,17-19,25H,3,6-10,15-16H2,1-2H3/t18-,19+,25?.
What are the key properties of 2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one?
2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one has a molecular weight of 475.46 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 10743171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).