methyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

C28H31FN4O5 — CID 15951805

IUPACmethyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)C4CCCCC4)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C28H31FN4O5/c1-38-27(36)18-8-5-9-22(14-18)32-24-23(15-19(29)16-30-24)26(35)33(28(32)37)21-12-10-20(11-13-21)31-25(34)17-6-3-2-4-7-17/h5,8-9,14-17,20-21H,2-4,6-7,10-13H2,1H3,(H,31,34)
InChIKeyTXXKHVZMVULLQO-UHFFFAOYSA-N
MW522.58 g/mol
LogP3.65
Rot. Bonds5

About methyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

methyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (PubChem CID 15951805) has the molecular formula C28H31FN4O5 and a molecular weight of 522.58 g/mol. Its IUPAC name is methyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
PubChem CID15951805
Molecular FormulaC28H31FN4O5
Molecular Weight522.58 g/mol
Exact Mass522.23
IUPAC Namemethyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)C4CCCCC4)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C28H31FN4O5/c1-38-27(36)18-8-5-9-22(14-18)32-24-23(15-19(29)16-30-24)26(35)33(28(32)37)21-12-10-20(11-13-21)31-25(34)17-6-3-2-4-7-17/h5,8-9,14-17,20-21H,2-4,6-7,10-13H2,1H3,(H,31,34)
InChIKeyTXXKHVZMVULLQO-UHFFFAOYSA-N
XLogP3.65
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The IUPAC name of methyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (CID 15951805) is methyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is COC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)C4CCCCC4)CC3)c(=O)c3cc(F)cnc32)c1.
What is the InChIKey of methyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The InChIKey is TXXKHVZMVULLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O5/c1-38-27(36)18-8-5-9-22(14-18)32-24-23(15-19(29)16-30-24)26(35)33(28(32)37)21-12-10-20(11-13-21)31-25(34)17-6-3-2-4-7-17/h5,8-9,14-17,20-21H,2-4,6-7,10-13H2,1H3,(H,31,34).
What are the key properties of methyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
methyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate has a molecular weight of 522.58 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(cyclohexanecarbonylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 15951805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).