2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one

C24H28ClFN4O3 — CID 149075588

IUPAC2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one
SMILESO=C1CC(COc2ccc(F)c(Cl)c2)=Nc2c1ccnc2CNCC1CCN(CCO)CC1
InChIInChI=1S/C24H28ClFN4O3/c25-20-12-18(1-2-21(20)26)33-15-17-11-23(32)19-3-6-28-22(24(19)29-17)14-27-13-16-4-7-30(8-5-16)9-10-31/h1-3,6,12,16,27,31H,4-5,7-11,13-15H2
InChIKeyQOXOGLHWEZTAES-UHFFFAOYSA-N
MW474.96 g/mol
LogP3.41
Rot. Bonds9

About 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one

2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one (PubChem CID 149075588) has the molecular formula C24H28ClFN4O3 and a molecular weight of 474.96 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one
PubChem CID149075588
Molecular FormulaC24H28ClFN4O3
Molecular Weight474.96 g/mol
Exact Mass474.18
IUPAC Name2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one
SMILESO=C1CC(COc2ccc(F)c(Cl)c2)=Nc2c1ccnc2CNCC1CCN(CCO)CC1
InChIInChI=1S/C24H28ClFN4O3/c25-20-12-18(1-2-21(20)26)33-15-17-11-23(32)19-3-6-28-22(24(19)29-17)14-27-13-16-4-7-30(8-5-16)9-10-31/h1-3,6,12,16,27,31H,4-5,7-11,13-15H2
InChIKeyQOXOGLHWEZTAES-UHFFFAOYSA-N
XLogP3.41
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]-3H-1,7-naphthyridin-4-one
CID 161302627
2-[(3-chloro-4-fluorophenoxy)methyl]-8-pyrazin-2-yl-3H-1,7-naphthyridin-4-one
CID 158646066
ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate
CID 161427490
2-[[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidin-1-ium-8-yl]methylamino]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 145073581
2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137130468
2-[4-[[(3-fluoro-2-pyridinyl)amino]methyl]piperidin-1-yl]ethanol
CID 131891058
1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone
CID 138623889
2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide
CID 161448464
2-chloro-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]-N-(piperidin-4-ylmethyl)benzamide
CID 149332250
2-chloro-4-(cyclopropylmethoxy)-1-fluorobenzene
CID 130693986
2-[1-[3-(3,4-dichlorophenoxy)propyl]piperidin-4-yl]-1-(4-fluorophenyl)ethanone
CID 142055463
2-chloro-N-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)benzamide
CID 90650438

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one (CID 149075588) is 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one is O=C1CC(COc2ccc(F)c(Cl)c2)=Nc2c1ccnc2CNCC1CCN(CCO)CC1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one?
The InChIKey is QOXOGLHWEZTAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O3/c25-20-12-18(1-2-21(20)26)33-15-17-11-23(32)19-3-6-28-22(24(19)29-17)14-27-13-16-4-7-30(8-5-16)9-10-31/h1-3,6,12,16,27,31H,4-5,7-11,13-15H2.
What are the key properties of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one?
2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one has a molecular weight of 474.96 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one is sourced from PubChem (CID 149075588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).