4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one

C25H18ClFN4O3 — CID 56592559

IUPAC4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one
SMILESO=c1c2cnccc2c(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)cn1CC(O)CO
InChIInChI=1S/C25H18ClFN4O3/c26-14-3-4-22(27)19(8-14)23-9-18(17-2-1-6-29-24(17)30-23)21-12-31(11-15(33)13-32)25(34)20-10-28-7-5-16(20)21/h1-10,12,15,32-33H,11,13H2
InChIKeyAPSSSXKMHYMOAI-UHFFFAOYSA-N
MW476.90 g/mol
LogP3.82
Rot. Bonds5

About 4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one

4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one (PubChem CID 56592559) has the molecular formula C25H18ClFN4O3 and a molecular weight of 476.90 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one
PubChem CID56592559
Molecular FormulaC25H18ClFN4O3
Molecular Weight476.90 g/mol
Exact Mass476.11
IUPAC Name4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one
SMILESO=c1c2cnccc2c(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)cn1CC(O)CO
InChIInChI=1S/C25H18ClFN4O3/c26-14-3-4-22(27)19(8-14)23-9-18(17-2-1-6-29-24(17)30-23)21-12-31(11-15(33)13-32)25(34)20-10-28-7-5-16(20)21/h1-10,12,15,32-33H,11,13H2
InChIKeyAPSSSXKMHYMOAI-UHFFFAOYSA-N
XLogP3.82
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one?
The IUPAC name of 4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one (CID 56592559) is 4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one.
What is the SMILES notation for 4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one?
The canonical SMILES for 4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one is O=c1c2cnccc2c(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)cn1CC(O)CO.
What is the InChIKey of 4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one?
The InChIKey is APSSSXKMHYMOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O3/c26-14-3-4-22(27)19(8-14)23-9-18(17-2-1-6-29-24(17)30-23)21-12-31(11-15(33)13-32)25(34)20-10-28-7-5-16(20)21/h1-10,12,15,32-33H,11,13H2.
What are the key properties of 4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one?
4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one has a molecular weight of 476.90 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2-(2,3-dihydroxypropyl)-2,7-naphthyridin-1-one is sourced from PubChem (CID 56592559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).