2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one

C18H18FN3O3 — CID 163456255

IUPAC2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one
SMILESCc1ccc(Nc2cncc3ccn(C[C@H](O)CO)c(=O)c23)c(F)c1
InChIInChI=1S/C18H18FN3O3/c1-11-2-3-15(14(19)6-11)21-16-8-20-7-12-4-5-22(9-13(24)10-23)18(25)17(12)16/h2-8,13,21,23-24H,9-10H2,1H3/t13-/m0/s1
InChIKeyBKTGFERGEUEVHT-ZDUSSCGKSA-N
MW343.36 g/mol
LogP1.94
Rot. Bonds5

About 2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one

2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one (PubChem CID 163456255) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one.

Molecular Properties

Compound Name2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one
PubChem CID163456255
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one
SMILESCc1ccc(Nc2cncc3ccn(C[C@H](O)CO)c(=O)c23)c(F)c1
InChIInChI=1S/C18H18FN3O3/c1-11-2-3-15(14(19)6-11)21-16-8-20-7-12-4-5-22(9-13(24)10-23)18(25)17(12)16/h2-8,13,21,23-24H,9-10H2,1H3/t13-/m0/s1
InChIKeyBKTGFERGEUEVHT-ZDUSSCGKSA-N
XLogP1.94
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one?
The IUPAC name of 2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one (CID 163456255) is 2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one.
What is the SMILES notation for 2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one?
The canonical SMILES for 2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one is Cc1ccc(Nc2cncc3ccn(C[C@H](O)CO)c(=O)c23)c(F)c1.
What is the InChIKey of 2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one?
The InChIKey is BKTGFERGEUEVHT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-11-2-3-15(14(19)6-11)21-16-8-20-7-12-4-5-22(9-13(24)10-23)18(25)17(12)16/h2-8,13,21,23-24H,9-10H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one?
2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one has a molecular weight of 343.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one is sourced from PubChem (CID 163456255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).