[4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone

C48H53F2N5O5 — CID 178039044

IUPAC[4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
SMILESCN1CCN(C(=O)C2=C(c3ccc(F)cc3)c3ccccc3OC2)CC1.CN1CCN(CCOc2ccc3c(c2)C(c2ccc(F)cc2)=C(C(=O)N2CCCC2)CO3)CC1
InChIInChI=1S/C27H32FN3O3.C21H21FN2O2/c1-29-12-14-30(15-13-29)16-17-33-22-8-9-25-23(18-22)26(20-4-6-21(28)7-5-20)24(19-34-25)27(32)31-10-2-3-11-31;1-23-10-12-24(13-11-23)21(25)18-14-26-19-5-3-2-4-17(19)20(18)15-6-8-16(22)9-7-15/h4-9,18H,2-3,10-17,19H2,1H3;2-9H,10-14H2,1H3
InChIKeyMLCIILNVOQGQHQ-UHFFFAOYSA-N
MW817.98 g/mol
LogP6.06
Rot. Bonds8

About [4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone

[4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 178039044) has the molecular formula C48H53F2N5O5 and a molecular weight of 817.98 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID178039044
Molecular FormulaC48H53F2N5O5
Molecular Weight817.98 g/mol
Exact Mass817.40
IUPAC Name[4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
SMILESCN1CCN(C(=O)C2=C(c3ccc(F)cc3)c3ccccc3OC2)CC1.CN1CCN(CCOc2ccc3c(c2)C(c2ccc(F)cc2)=C(C(=O)N2CCCC2)CO3)CC1
InChIInChI=1S/C27H32FN3O3.C21H21FN2O2/c1-29-12-14-30(15-13-29)16-17-33-22-8-9-25-23(18-22)26(20-4-6-21(28)7-5-20)24(19-34-25)27(32)31-10-2-3-11-31;1-23-10-12-24(13-11-23)21(25)18-14-26-19-5-3-2-4-17(19)20(18)15-6-8-16(22)9-7-15/h4-9,18H,2-3,10-17,19H2,1H3;2-9H,10-14H2,1H3
InChIKeyMLCIILNVOQGQHQ-UHFFFAOYSA-N
XLogP6.06
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.98
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 122470217
[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 139445464
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]-4-methylpiperazine;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]piperidine
CID 162243913
1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine
CID 157179580
(3-fluorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638138
(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 78850559
2,3-dihydroindol-1-yl-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methanone
CID 22390855
(3-hydroxyphenyl)-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-inden-2-yl]methanone
CID 21442611
1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638157
[5-(2-fluorophenyl)furan-2-yl]-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 9467168
3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]chromen-4-one
CID 74603716
[4-[2-(2-chlorophenoxy)ethyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 78850557

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone (CID 178039044) is [4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone is CN1CCN(C(=O)C2=C(c3ccc(F)cc3)c3ccccc3OC2)CC1.CN1CCN(CCOc2ccc3c(c2)C(c2ccc(F)cc2)=C(C(=O)N2CCCC2)CO3)CC1.
What is the InChIKey of [4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MLCIILNVOQGQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O3.C21H21FN2O2/c1-29-12-14-30(15-13-29)16-17-33-22-8-9-25-23(18-22)26(20-4-6-21(28)7-5-20)24(19-34-25)27(32)31-10-2-3-11-31;1-23-10-12-24(13-11-23)21(25)18-14-26-19-5-3-2-4-17(19)20(18)15-6-8-16(22)9-7-15/h4-9,18H,2-3,10-17,19H2,1H3;2-9H,10-14H2,1H3.
What are the key properties of [4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
[4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 817.98 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 178039044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).