7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate

C25H30FN3O5 — CID 162357037

IUPAC7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate
SMILESCC(N)(CN)C(=O)OCCCCCCCn1cc2cc(-c3cccc(F)c3)c(=O)oc2cc1=O
InChIInChI=1S/C25H30FN3O5/c1-25(28,16-27)24(32)33-11-6-4-2-3-5-10-29-15-18-13-20(17-8-7-9-19(26)12-17)23(31)34-21(18)14-22(29)30/h7-9,12-15H,2-6,10-11,16,27-28H2,1H3
InChIKeyUULDYJYJVYIDNM-UHFFFAOYSA-N
MW471.53 g/mol
LogP2.93
Rot. Bonds11

About 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate

7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate (PubChem CID 162357037) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate.

Molecular Properties

Compound Name7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate
PubChem CID162357037
Molecular FormulaC25H30FN3O5
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate
SMILESCC(N)(CN)C(=O)OCCCCCCCn1cc2cc(-c3cccc(F)c3)c(=O)oc2cc1=O
InChIInChI=1S/C25H30FN3O5/c1-25(28,16-27)24(32)33-11-6-4-2-3-5-10-29-15-18-13-20(17-8-7-9-19(26)12-17)23(31)34-21(18)14-22(29)30/h7-9,12-15H,2-6,10-11,16,27-28H2,1H3
InChIKeyUULDYJYJVYIDNM-UHFFFAOYSA-N
XLogP2.93
TPSA130.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate with MolForge

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Related Compounds

6-(12-hydroxydodecyl)-3-phenylpyrano[3,2-c]pyridine-2,7-dione
CID 162356794
11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate
CID 162356707
9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
CID 162356722
9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate
CID 162357057
8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate
CID 162356920
3-(3-fluorophenyl)-7,8-dihydroxychromen-2-one
CID 154947609
9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate
CID 162356962
6-(2-oxo-3-phenylpyrano[2,3-c]pyridin-5-yl)oxyhexyl 2,2-dimethylbutanoate
CID 162356914
4-[5-fluoro-4-(3-fluorophenyl)-2-oxo-1-pyridinyl]-N,N-dihydroxy-2-methyl-2-methylsulfonylbutanamide
CID 88923252
9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
CID 162357011
2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylpropanoate
CID 168824246
12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate
CID 162356902

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate?
The IUPAC name of 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate (CID 162357037) is 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate.
What is the SMILES notation for 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate?
The canonical SMILES for 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate is CC(N)(CN)C(=O)OCCCCCCCn1cc2cc(-c3cccc(F)c3)c(=O)oc2cc1=O.
What is the InChIKey of 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate?
The InChIKey is UULDYJYJVYIDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O5/c1-25(28,16-27)24(32)33-11-6-4-2-3-5-10-29-15-18-13-20(17-8-7-9-19(26)12-17)23(31)34-21(18)14-22(29)30/h7-9,12-15H,2-6,10-11,16,27-28H2,1H3.
What are the key properties of 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate?
7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate has a molecular weight of 471.53 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate is sourced from PubChem (CID 162357037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).