3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea

C24H27Cl2FN4O2 — CID 121238039

IUPAC3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea
SMILESCC(C1NC2CCCCC2C(=O)N1c1ccc(F)cc1)N(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H27Cl2FN4O2/c1-14(30(2)24(33)28-16-9-12-19(25)20(26)13-16)22-29-21-6-4-3-5-18(21)23(32)31(22)17-10-7-15(27)8-11-17/h7-14,18,21-22,29H,3-6H2,1-2H3,(H,28,33)
InChIKeyIHDBCXPJJADVQM-UHFFFAOYSA-N
MW493.41 g/mol
LogP5.51
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea

3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea (PubChem CID 121238039) has the molecular formula C24H27Cl2FN4O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea
PubChem CID121238039
Molecular FormulaC24H27Cl2FN4O2
Molecular Weight493.41 g/mol
Exact Mass492.15
IUPAC Name3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea
SMILESCC(C1NC2CCCCC2C(=O)N1c1ccc(F)cc1)N(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H27Cl2FN4O2/c1-14(30(2)24(33)28-16-9-12-19(25)20(26)13-16)22-29-21-6-4-3-5-18(21)23(32)31(22)17-10-7-15(27)8-11-17/h7-14,18,21-22,29H,3-6H2,1-2H3,(H,28,33)
InChIKeyIHDBCXPJJADVQM-UHFFFAOYSA-N
XLogP5.51
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea (CID 121238039) is 3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea is CC(C1NC2CCCCC2C(=O)N1c1ccc(F)cc1)N(C)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea?
The InChIKey is IHDBCXPJJADVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN4O2/c1-14(30(2)24(33)28-16-9-12-19(25)20(26)13-16)22-29-21-6-4-3-5-18(21)23(32)31(22)17-10-7-15(27)8-11-17/h7-14,18,21-22,29H,3-6H2,1-2H3,(H,28,33).
What are the key properties of 3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea?
3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea has a molecular weight of 493.41 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-1-methylurea is sourced from PubChem (CID 121238039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).