[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid

C27H23FN4O6 — CID 87467616

IUPAC[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
SMILESO=Cc1cc(O)ccc1-c1cccc(-n2c(=O)n(C3CCC(NC(=O)O)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C27H23FN4O6/c28-17-12-23-24(29-13-17)31(20-3-1-2-15(10-20)22-9-8-21(34)11-16(22)14-33)27(38)32(25(23)35)19-6-4-18(5-7-19)30-26(36)37/h1-3,8-14,18-19,30,34H,4-7H2,(H,36,37)
InChIKeyGAGFLBRHWBBICJ-UHFFFAOYSA-N
MW518.50 g/mol
LogP3.62
Rot. Bonds5

About [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid

[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid (PubChem CID 87467616) has the molecular formula C27H23FN4O6 and a molecular weight of 518.50 g/mol. Its IUPAC name is [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
PubChem CID87467616
Molecular FormulaC27H23FN4O6
Molecular Weight518.50 g/mol
Exact Mass518.16
IUPAC Name[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
SMILESO=Cc1cc(O)ccc1-c1cccc(-n2c(=O)n(C3CCC(NC(=O)O)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C27H23FN4O6/c28-17-12-23-24(29-13-17)31(20-3-1-2-15(10-20)22-9-8-21(34)11-16(22)14-33)27(38)32(25(23)35)19-6-4-18(5-7-19)30-26(36)37/h1-3,8-14,18-19,30,34H,4-7H2,(H,36,37)
InChIKeyGAGFLBRHWBBICJ-UHFFFAOYSA-N
XLogP3.62
TPSA143.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid (CID 87467616) is [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid is O=Cc1cc(O)ccc1-c1cccc(-n2c(=O)n(C3CCC(NC(=O)O)CC3)c(=O)c3cc(F)cnc32)c1.
What is the InChIKey of [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid?
The InChIKey is GAGFLBRHWBBICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O6/c28-17-12-23-24(29-13-17)31(20-3-1-2-15(10-20)22-9-8-21(34)11-16(22)14-33)27(38)32(25(23)35)19-6-4-18(5-7-19)30-26(36)37/h1-3,8-14,18-19,30,34H,4-7H2,(H,36,37).
What are the key properties of [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid?
[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid has a molecular weight of 518.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 87467616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).