6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one

C25H17FIN3O3S — CID 163695673

IUPAC6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one
SMILES[H]/N=c1\c2c(O)c(Sc3cccc(I)c3)c(=O)oc2c2cc(C)cnc2n1Cc1ccc(F)cc1
InChIInChI=1S/C25H17FIN3O3S/c1-13-9-18-21-19(20(31)22(25(32)33-21)34-17-4-2-3-16(27)10-17)23(28)30(24(18)29-11-13)12-14-5-7-15(26)8-6-14/h2-11,28,31H,12H2,1H3/b28-23+
InChIKeyJWSWBZLZZMXBFG-WEMUOSSPSA-N
MW585.40 g/mol
LogP5.58
Rot. Bonds4

About 6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one

6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one (PubChem CID 163695673) has the molecular formula C25H17FIN3O3S and a molecular weight of 585.40 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one
PubChem CID163695673
Molecular FormulaC25H17FIN3O3S
Molecular Weight585.40 g/mol
Exact Mass585.00
IUPAC Name6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one
SMILES[H]/N=c1\c2c(O)c(Sc3cccc(I)c3)c(=O)oc2c2cc(C)cnc2n1Cc1ccc(F)cc1
InChIInChI=1S/C25H17FIN3O3S/c1-13-9-18-21-19(20(31)22(25(32)33-21)34-17-4-2-3-16(27)10-17)23(28)30(24(18)29-11-13)12-14-5-7-15(26)8-6-14/h2-11,28,31H,12H2,1H3/b28-23+
InChIKeyJWSWBZLZZMXBFG-WEMUOSSPSA-N
XLogP5.58
TPSA92.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.40
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one (CID 163695673) is 6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one is [H]/N=c1\c2c(O)c(Sc3cccc(I)c3)c(=O)oc2c2cc(C)cnc2n1Cc1ccc(F)cc1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one?
The InChIKey is JWSWBZLZZMXBFG-WEMUOSSPSA-N. The full InChI is InChI=1S/C25H17FIN3O3S/c1-13-9-18-21-19(20(31)22(25(32)33-21)34-17-4-2-3-16(27)10-17)23(28)30(24(18)29-11-13)12-14-5-7-15(26)8-6-14/h2-11,28,31H,12H2,1H3/b28-23+.
What are the key properties of 6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one?
6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one has a molecular weight of 585.40 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-4-hydroxy-5-imino-3-(3-iodophenyl)sulfanyl-9-methylpyrano[3,2-c][1,8]naphthyridin-2-one is sourced from PubChem (CID 163695673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).