3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione

C24H20ClF2N3O3 — CID 154408571

IUPAC3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione
SMILESCOc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCCC(F)(F)C3)c12
InChIInChI=1S/C24H20ClF2N3O3/c1-33-19-9-3-8-17-20(19)28-13-18-21(17)29(16-7-4-10-24(26,27)12-16)23(32)30(22(18)31)15-6-2-5-14(25)11-15/h2-3,5-6,8-9,11,13,16H,4,7,10,12H2,1H3
InChIKeyAKSKEQSZGMOZKW-UHFFFAOYSA-N
MW471.89 g/mol
LogP5.11
Rot. Bonds3

About 3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione

3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione (PubChem CID 154408571) has the molecular formula C24H20ClF2N3O3 and a molecular weight of 471.89 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione
PubChem CID154408571
Molecular FormulaC24H20ClF2N3O3
Molecular Weight471.89 g/mol
Exact Mass471.12
IUPAC Name3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione
SMILESCOc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCCC(F)(F)C3)c12
InChIInChI=1S/C24H20ClF2N3O3/c1-33-19-9-3-8-17-20(19)28-13-18-21(17)29(16-7-4-10-24(26,27)12-16)23(32)30(22(18)31)15-6-2-5-14(25)11-15/h2-3,5-6,8-9,11,13,16H,4,7,10,12H2,1H3
InChIKeyAKSKEQSZGMOZKW-UHFFFAOYSA-N
XLogP5.11
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.89
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione (CID 154408571) is 3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione is COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCCC(F)(F)C3)c12.
What is the InChIKey of 3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione?
The InChIKey is AKSKEQSZGMOZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N3O3/c1-33-19-9-3-8-17-20(19)28-13-18-21(17)29(16-7-4-10-24(26,27)12-16)23(32)30(22(18)31)15-6-2-5-14(25)11-15/h2-3,5-6,8-9,11,13,16H,4,7,10,12H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione?
3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione has a molecular weight of 471.89 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione is sourced from PubChem (CID 154408571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).