3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol

C25H26FN3O4 — CID 16726907

IUPAC3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol
SMILESCOc1cc2c(cc1O)C1=NOC(CN3CCC(c4c[nH]c5ccc(F)cc45)CC3)C1CO2
InChIInChI=1S/C25H26FN3O4/c1-31-23-10-22-17(9-21(23)30)25-19(13-32-22)24(33-28-25)12-29-6-4-14(5-7-29)18-11-27-20-3-2-15(26)8-16(18)20/h2-3,8-11,14,19,24,27,30H,4-7,12-13H2,1H3
InChIKeyKGNCPKGKNBYMMN-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.01
Rot. Bonds4

About 3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol

3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol (PubChem CID 16726907) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol.

Molecular Properties

Compound Name3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol
PubChem CID16726907
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol
SMILESCOc1cc2c(cc1O)C1=NOC(CN3CCC(c4c[nH]c5ccc(F)cc45)CC3)C1CO2
InChIInChI=1S/C25H26FN3O4/c1-31-23-10-22-17(9-21(23)30)25-19(13-32-22)24(33-28-25)12-29-6-4-14(5-7-29)18-11-27-20-3-2-15(26)8-16(18)20/h2-3,8-11,14,19,24,27,30H,4-7,12-13H2,1H3
InChIKeyKGNCPKGKNBYMMN-UHFFFAOYSA-N
XLogP4.01
TPSA79.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol with MolForge

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Related Compounds

3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluoro-1H-indole
CID 16665917
(3,4-dimethoxyphenyl)-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087390
2-(3,4-dimethoxyphenyl)-1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087404
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
(1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine
CID 10386054
2-(4-fluorophenyl)-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087543
8-methoxy-7-methyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
CID 142163058
(1R)-1-(3-fluoro-4-methoxyphenyl)-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethanol
CID 95172600
1-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-3-(5-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 155562519
3-(5-fluoro-1H-indol-3-yl)-1-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrrolidine-2,5-dione
CID 155524228
2-(5-fluoro-1H-indol-3-yl)-1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 67623901
1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 21268311

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol?
The IUPAC name of 3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol (CID 16726907) is 3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol.
What is the SMILES notation for 3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol?
The canonical SMILES for 3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol is COc1cc2c(cc1O)C1=NOC(CN3CCC(c4c[nH]c5ccc(F)cc45)CC3)C1CO2.
What is the InChIKey of 3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol?
The InChIKey is KGNCPKGKNBYMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-31-23-10-22-17(9-21(23)30)25-19(13-32-22)24(33-28-25)12-29-6-4-14(5-7-29)18-11-27-20-3-2-15(26)8-16(18)20/h2-3,8-11,14,19,24,27,30H,4-7,12-13H2,1H3.
What are the key properties of 3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol?
3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol has a molecular weight of 451.50 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol is sourced from PubChem (CID 16726907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).