[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

C20H20Cl2N2O2 — CID 8967651

IUPAC[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H20Cl2N2O2/c21-16-5-6-19-14(12-16)11-15(13-26-19)20(25)24-9-7-23(8-10-24)18-4-2-1-3-17(18)22/h1-6,12,15H,7-11,13H2/t15-/m0/s1
InChIKeyYWYXYQYLDDLIFQ-HNNXBMFYSA-N
MW391.30 g/mol
LogP3.89
Rot. Bonds2

About [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 8967651) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
PubChem CID8967651
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC Name[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H20Cl2N2O2/c21-16-5-6-19-14(12-16)11-15(13-26-19)20(25)24-9-7-23(8-10-24)18-4-2-1-3-17(18)22/h1-6,12,15H,7-11,13H2/t15-/m0/s1
InChIKeyYWYXYQYLDDLIFQ-HNNXBMFYSA-N
XLogP3.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 8968410
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17417053
azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone
CID 8547957
1-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-4-carboxamide
CID 36841750
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9088245
3,4-dihydro-2H-chromen-3-yl-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 134022339
2-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]acetamide
CID 94215472
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55483122
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542766
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone
CID 120657795
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 126775379
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 8968322

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 8967651) is [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is YWYXYQYLDDLIFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2/c21-16-5-6-19-14(12-16)11-15(13-26-19)20(25)24-9-7-23(8-10-24)18-4-2-1-3-17(18)22/h1-6,12,15H,7-11,13H2/t15-/m0/s1.
What are the key properties of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 391.30 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 8967651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).