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

C20H20ClN3O4 — CID 9088245

IUPAC[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H20ClN3O4/c21-16-1-6-19-14(12-16)11-15(13-28-19)20(25)23-9-7-22(8-10-23)17-2-4-18(5-3-17)24(26)27/h1-6,12,15H,7-11,13H2/t15-/m0/s1
InChIKeyJPKHXHYFRRUKGE-HNNXBMFYSA-N
MW401.85 g/mol
LogP3.15
Rot. Bonds3

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

[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 9088245) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID9088245
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H20ClN3O4/c21-16-1-6-19-14(12-16)11-15(13-28-19)20(25)23-9-7-22(8-10-23)17-2-4-18(5-3-17)24(26)27/h1-6,12,15H,7-11,13H2/t15-/m0/s1
InChIKeyJPKHXHYFRRUKGE-HNNXBMFYSA-N
XLogP3.15
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 8967651
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17417053
(3R)-6-chloro-N'-(4-nitrobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8869414
azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone
CID 8547957
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 8968410
1-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-4-carboxamide
CID 36841750
(3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 41492257
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-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542766
3,4-dihydro-2H-chromen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 22578090
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 9088245) is [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is JPKHXHYFRRUKGE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c21-16-1-6-19-14(12-16)11-15(13-28-19)20(25)23-9-7-22(8-10-23)17-2-4-18(5-3-17)24(26)27/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-(4-nitrophenyl)piperazin-1-yl]methanone?
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 401.85 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9088245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).