methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate

C25H24FN3O4 — CID 71766395

IUPACmethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1c(F)cccc12
InChIInChI=1S/C25H24FN3O4/c1-28-10-12-29(13-11-28)22(15-6-8-27-9-7-15)21-20-17(25(31)32-2)14-33-24(20)16-4-3-5-18(26)19(16)23(21)30/h3-9,14,22,30H,10-13H2,1-2H3
InChIKeyAXHXFPVMMUGWKU-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.95
Rot. Bonds4

About methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate

methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 71766395) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
PubChem CID71766395
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Namemethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1c(F)cccc12
InChIInChI=1S/C25H24FN3O4/c1-28-10-12-29(13-11-28)22(15-6-8-27-9-7-15)21-20-17(25(31)32-2)14-33-24(20)16-4-3-5-18(26)19(16)23(21)30/h3-9,14,22,30H,10-13H2,1-2H3
InChIKeyAXHXFPVMMUGWKU-UHFFFAOYSA-N
XLogP3.95
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 5-hydroxy-2-methyl-4-[(morpholin-4-yl)(pyridin-4-yl)methyl]naphtho[1,2-b]furan-3-carboxylate
CID 3000201
ethyl 6-methyl-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate
CID 1189783
(Z)-ethyl 2-methyl-5-oxo-4-(((pyridin-2-ylmethyl)amino)methylene)-4,5-dihydronaphtho[1,2-b]furan-3-carboxylate
CID 1192760
2-Methyl-3-{[(pyridin-4-yl)methyl]carbamoyl}naphtho[1,2-b]furan-5-yl acetate
CID 1382525
ethyl 6-methyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate
CID 1523649
5-Hydroxy-2-methyl-4-[1-piperidinyl(3-pyridinyl)methyl]-3-benzo[g]benzofurancarboxylic acid ethyl ester
CID 3313091
Ethyl 5-hydroxy-2-methyl-4-[(morpholin-4-yl)(pyridin-3-yl)methyl]naphtho[1,2-b]furan-3-carboxylate
CID 3313092
5-[[3-(4-Cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-carboxylic acid
CID 156705111
Ethyl 5-hydroxy-2-methyl-4-((4-methylpiperazin-1-yl)(pyridin-3-yl)methyl)naphtho[1,2-b]furan-3-carboxylate
CID 2999047
2-[2-[[7-[2-(Aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139560262
2-[2-[[7-[2-(Aminomethyl)-3-fluoropyridin-4-yl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139560328
2-[2-[[7-[2-(Aminomethyl)pyridin-4-yl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139560493

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (CID 71766395) is methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is COC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1c(F)cccc12.
What is the InChIKey of methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is AXHXFPVMMUGWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-28-10-12-29(13-11-28)22(15-6-8-27-9-7-15)21-20-17(25(31)32-2)14-33-24(20)16-4-3-5-18(26)19(16)23(21)30/h3-9,14,22,30H,10-13H2,1-2H3.
What are the key properties of methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 449.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 71766395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).