8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one

C23H23ClN4O4 — CID 10411673

IUPAC8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccccc3Cl)oc2c1C1CCN(C)C1CN=[N+]=[N-]
InChIInChI=1S/C23H23ClN4O4/c1-28-9-8-14(16(28)12-26-27-25)21-19(30-2)11-20(31-3)22-17(29)10-18(32-23(21)22)13-6-4-5-7-15(13)24/h4-7,10-11,14,16H,8-9,12H2,1-3H3
InChIKeyCQDIUJLELZZAKV-UHFFFAOYSA-N
MW454.91 g/mol
LogP5.23
Rot. Bonds6

About 8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one

8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one (PubChem CID 10411673) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one
PubChem CID10411673
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccccc3Cl)oc2c1C1CCN(C)C1CN=[N+]=[N-]
InChIInChI=1S/C23H23ClN4O4/c1-28-9-8-14(16(28)12-26-27-25)21-19(30-2)11-20(31-3)22-17(29)10-18(32-23(21)22)13-6-4-5-7-15(13)24/h4-7,10-11,14,16H,8-9,12H2,1-3H3
InChIKeyCQDIUJLELZZAKV-UHFFFAOYSA-N
XLogP5.23
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid
CID 68513478
2-(2-chlorophenyl)-7-hydroxy-5-methoxy-8-[(2R)-2-(methoxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 165066238
2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 10479267
2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 68516793
2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 10027262
2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 67397765
2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 68516829
2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 67407987
2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 66933619
(1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid
CID 87209347
2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane
CID 159655946
[2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane
CID 145191669

Frequently Asked Questions

What is the IUPAC name of 8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one?
The IUPAC name of 8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one (CID 10411673) is 8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one?
The canonical SMILES for 8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)cc(-c3ccccc3Cl)oc2c1C1CCN(C)C1CN=[N+]=[N-].
What is the InChIKey of 8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one?
The InChIKey is CQDIUJLELZZAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-28-9-8-14(16(28)12-26-27-25)21-19(30-2)11-20(31-3)22-17(29)10-18(32-23(21)22)13-6-4-5-7-15(13)24/h4-7,10-11,14,16H,8-9,12H2,1-3H3.
What are the key properties of 8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one?
8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one has a molecular weight of 454.91 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 10411673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).