[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane

C62H53BCl2F2I2N10O10 — CID 158323045

IUPAC[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane
SMILESC1CCOC1.O=c1[nH]cc(I)c2ccncc12.O=c1c2cnccc2c(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)cn1CCO.O=c1c2cnccc2c(I)cn1CCO.OB(O)c1cc(-c2cc(Cl)ccc2F)nc2ncccc12.OCCO
InChIInChI=1S/C24H16ClFN4O2.C14H9BClFN2O2.C10H9IN2O2.C8H5IN2O.C4H8O.C2H6O2/c25-14-3-4-21(26)18(10-14)22-11-17(16-2-1-6-28-23(16)29-22)20-13-30(8-9-31)24(32)19-12-27-7-5-15(19)20;16-8-3-4-12(17)10(6-8)13-7-11(15(20)21)9-2-1-5-18-14(9)19-13;11-9-6-13(3-4-14)10(15)8-5-12-2-1-7(8)9;9-7-4-11-8(12)6-3-10-2-1-5(6)7;1-2-4-5-3-1;3-1-2-4/h1-7,10-13,31H,8-9H2;1-7,20-21H;1-2,5-6,14H,3-4H2;1-4H,(H,11,12);1-4H2;3-4H,1-2H2
InChIKeyGPBRUKAJJGAKSD-UHFFFAOYSA-N
MW1471.69 g/mol
LogP8.52
Rot. Bonds9

About [2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane

[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane (PubChem CID 158323045) has the molecular formula C62H53BCl2F2I2N10O10 and a molecular weight of 1471.69 g/mol. Its IUPAC name is [2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane.

Molecular Properties

Compound Name[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane
PubChem CID158323045
Molecular FormulaC62H53BCl2F2I2N10O10
Molecular Weight1471.69 g/mol
Exact Mass1470.15
IUPAC Name[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane
SMILESC1CCOC1.O=c1[nH]cc(I)c2ccncc12.O=c1c2cnccc2c(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)cn1CCO.O=c1c2cnccc2c(I)cn1CCO.OB(O)c1cc(-c2cc(Cl)ccc2F)nc2ncccc12.OCCO
InChIInChI=1S/C24H16ClFN4O2.C14H9BClFN2O2.C10H9IN2O2.C8H5IN2O.C4H8O.C2H6O2/c25-14-3-4-21(26)18(10-14)22-11-17(16-2-1-6-28-23(16)29-22)20-13-30(8-9-31)24(32)19-12-27-7-5-15(19)20;16-8-3-4-12(17)10(6-8)13-7-11(15(20)21)9-2-1-5-18-14(9)19-13;11-9-6-13(3-4-14)10(15)8-5-12-2-1-7(8)9;9-7-4-11-8(12)6-3-10-2-1-5(6)7;1-2-4-5-3-1;3-1-2-4/h1-7,10-13,31H,8-9H2;1-7,20-21H;1-2,5-6,14H,3-4H2;1-4H,(H,11,12);1-4H2;3-4H,1-2H2
InChIKeyGPBRUKAJJGAKSD-UHFFFAOYSA-N
XLogP8.52
TPSA297.70 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001471.69
LogP ≤ 58.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane with MolForge

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Related Compounds

4-[2-(5-Chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one
CID 56592378
4-[2-(5-Chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(3-hydroxypropyl)-2,7-naphthyridin-1-one
CID 56592465
4-[2-(5-Chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one
CID 56592466
4-[2-(5-Chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one
CID 56592559
N-[(3-chlorophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide
CID 158202626
[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one;4-[2-[[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]oxy]ethyl]morpholine;4-iodo-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;4-[2-[(4-iodo-2,7-naphthyridin-1-yl)oxy]ethyl]morpholine;2-morpholin-4-ylethanol;oxolane
CID 157183279
4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(3-hydroxypropyl)-2,7-naphthyridin-1-one;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-methyl-2,7-naphthyridin-1-one;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one;N-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,6-naphthyridin-1-yl]-2-methoxyacetamide
CID 158391269
1-chloro-4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-N,N-dimethyl-2,7-naphthyridin-1-amine;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2H-2,7-naphthyridin-1-one;dichloropalladium;4-iodo-2H-2,7-naphthyridin-1-one;N-methylmethanamine;phosphoryl trichloride;bis(triphenylphosphane)
CID 158520052
3-amino-N-[6-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]propanamide;4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide;N-[4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-2-yl]acetamide
CID 159263861
4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2H-2,7-naphthyridin-1-one;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-pyrrolidin-1-ylethyl)-2,7-naphthyridin-1-one;5-[2-(2-chlorophenyl)-1,8-naphthyridin-4-yl]-2,6-naphthyridin-1-amine;2-(2-fluorophenyl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine
CID 161851743

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane?
The IUPAC name of [2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane (CID 158323045) is [2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane.
What is the SMILES notation for [2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane?
The canonical SMILES for [2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane is C1CCOC1.O=c1[nH]cc(I)c2ccncc12.O=c1c2cnccc2c(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)cn1CCO.O=c1c2cnccc2c(I)cn1CCO.OB(O)c1cc(-c2cc(Cl)ccc2F)nc2ncccc12.OCCO.
What is the InChIKey of [2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane?
The InChIKey is GPBRUKAJJGAKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN4O2.C14H9BClFN2O2.C10H9IN2O2.C8H5IN2O.C4H8O.C2H6O2/c25-14-3-4-21(26)18(10-14)22-11-17(16-2-1-6-28-23(16)29-22)20-13-30(8-9-31)24(32)19-12-27-7-5-15(19)20;16-8-3-4-12(17)10(6-8)13-7-11(15(20)21)9-2-1-5-18-14(9)19-13;11-9-6-13(3-4-14)10(15)8-5-12-2-1-7(8)9;9-7-4-11-8(12)6-3-10-2-1-5(6)7;1-2-4-5-3-1;3-1-2-4/h1-7,10-13,31H,8-9H2;1-7,20-21H;1-2,5-6,14H,3-4H2;1-4H,(H,11,12);1-4H2;3-4H,1-2H2.
What are the key properties of [2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane?
[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane has a molecular weight of 1471.69 g/mol, XLogP of 8.52, 9 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane is sourced from PubChem (CID 158323045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).