1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione

C21H19FN2O3S — CID 59240948

IUPAC1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione
SMILESCc1cc2c(c(O)c(Sc3cccc(F)c3)c(=O)n2C2CC2)c(=O)n1C1CC1
InChIInChI=1S/C21H19FN2O3S/c1-11-9-16-17(20(26)23(11)13-5-6-13)18(25)19(21(27)24(16)14-7-8-14)28-15-4-2-3-12(22)10-15/h2-4,9-10,13-14,25H,5-8H2,1H3
InChIKeyQPNBNWOGXOYSRV-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.14
Rot. Bonds4

About 1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione

1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione (PubChem CID 59240948) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is 1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione.

Molecular Properties

Compound Name1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione
PubChem CID59240948
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione
SMILESCc1cc2c(c(O)c(Sc3cccc(F)c3)c(=O)n2C2CC2)c(=O)n1C1CC1
InChIInChI=1S/C21H19FN2O3S/c1-11-9-16-17(20(26)23(11)13-5-6-13)18(25)19(21(27)24(16)14-7-8-14)28-15-4-2-3-12(22)10-15/h2-4,9-10,13-14,25H,5-8H2,1H3
InChIKeyQPNBNWOGXOYSRV-UHFFFAOYSA-N
XLogP4.14
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione?
The IUPAC name of 1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione (CID 59240948) is 1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione.
What is the SMILES notation for 1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione?
The canonical SMILES for 1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione is Cc1cc2c(c(O)c(Sc3cccc(F)c3)c(=O)n2C2CC2)c(=O)n1C1CC1.
What is the InChIKey of 1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione?
The InChIKey is QPNBNWOGXOYSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-11-9-16-17(20(26)23(11)13-5-6-13)18(25)19(21(27)24(16)14-7-8-14)28-15-4-2-3-12(22)10-15/h2-4,9-10,13-14,25H,5-8H2,1H3.
What are the key properties of 1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione?
1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione has a molecular weight of 398.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dicyclopropyl-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-naphthyridine-2,5-dione is sourced from PubChem (CID 59240948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).