4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile

C43H42FN3O4 — CID 153338733

IUPAC4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile
SMILESCOc1ccc2c(c1)C(c1cccc(F)c1)=C(CN1CCC(COc3ccc4c(c3)C(c3ccc(C#N)cc3)=C(CN3CCCC3)CO4)C1)CO2
InChIInChI=1S/C43H42FN3O4/c1-48-36-11-13-40-38(20-36)43(32-5-4-6-35(44)19-32)34(28-51-40)25-47-18-15-30(23-47)26-49-37-12-14-41-39(21-37)42(31-9-7-29(22-45)8-10-31)33(27-50-41)24-46-16-2-3-17-46/h4-14,19-21,30H,2-3,15-18,23-28H2,1H3
InChIKeyQCUKRWSAAMQFBQ-UHFFFAOYSA-N
MW683.82 g/mol
LogP7.59
Rot. Bonds10

About 4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile

4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile (PubChem CID 153338733) has the molecular formula C43H42FN3O4 and a molecular weight of 683.82 g/mol. Its IUPAC name is 4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile
PubChem CID153338733
Molecular FormulaC43H42FN3O4
Molecular Weight683.82 g/mol
Exact Mass683.32
IUPAC Name4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile
SMILESCOc1ccc2c(c1)C(c1cccc(F)c1)=C(CN1CCC(COc3ccc4c(c3)C(c3ccc(C#N)cc3)=C(CN3CCCC3)CO4)C1)CO2
InChIInChI=1S/C43H42FN3O4/c1-48-36-11-13-40-38(20-36)43(32-5-4-6-35(44)19-32)34(28-51-40)25-47-18-15-30(23-47)26-49-37-12-14-41-39(21-37)42(31-9-7-29(22-45)8-10-31)33(27-50-41)24-46-16-2-3-17-46/h4-14,19-21,30H,2-3,15-18,23-28H2,1H3
InChIKeyQCUKRWSAAMQFBQ-UHFFFAOYSA-N
XLogP7.59
TPSA67.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.82
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile with MolForge

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Related Compounds

1-[[6-(cyclopropylmethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]pyrrolidine
CID 122470261
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
[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methanol
CID 122501736
4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86972233
4-[[(3R)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyridine
CID 95727874
3-[[3-[[6-(3-fluorophenyl)pyridazin-3-yl]oxymethyl]pyrrolidin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 154580520
4-[4-(cyclopentylmethoxy)phenyl]benzonitrile
CID 10039177
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 28667611
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 113235336
4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile
CID 61203832
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
(3S)-1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]piperidin-3-ol
CID 95876935

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile?
The IUPAC name of 4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile (CID 153338733) is 4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile?
The canonical SMILES for 4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile is COc1ccc2c(c1)C(c1cccc(F)c1)=C(CN1CCC(COc3ccc4c(c3)C(c3ccc(C#N)cc3)=C(CN3CCCC3)CO4)C1)CO2.
What is the InChIKey of 4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile?
The InChIKey is QCUKRWSAAMQFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42FN3O4/c1-48-36-11-13-40-38(20-36)43(32-5-4-6-35(44)19-32)34(28-51-40)25-47-18-15-30(23-47)26-49-37-12-14-41-39(21-37)42(31-9-7-29(22-45)8-10-31)33(27-50-41)24-46-16-2-3-17-46/h4-14,19-21,30H,2-3,15-18,23-28H2,1H3.
What are the key properties of 4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile?
4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile has a molecular weight of 683.82 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile is sourced from PubChem (CID 153338733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).