(3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one

C26H28FN3O3S — CID 40852941

IUPAC(3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one
SMILESCOc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SCc1ccc(F)cc1)=N2
InChIInChI=1S/C26H28FN3O3S/c1-32-22-13-19-20(14-23(22)33-2)28-26(34-15-17-8-10-18(27)11-9-17)30-21(25(31)29-24(19)30)12-16-6-4-3-5-7-16/h8-11,13-14,16,21H,3-7,12,15H2,1-2H3/t21-/m1/s1
InChIKeyVMBZMIJYTHGCDJ-OAQYLSRUSA-N
MW481.59 g/mol
LogP5.71
Rot. Bonds6

About (3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one

(3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one (PubChem CID 40852941) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is (3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one.

Molecular Properties

Compound Name(3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one
PubChem CID40852941
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name(3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one
SMILESCOc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SCc1ccc(F)cc1)=N2
InChIInChI=1S/C26H28FN3O3S/c1-32-22-13-19-20(14-23(22)33-2)28-26(34-15-17-8-10-18(27)11-9-17)30-21(25(31)29-24(19)30)12-16-6-4-3-5-7-16/h8-11,13-14,16,21H,3-7,12,15H2,1-2H3/t21-/m1/s1
InChIKeyVMBZMIJYTHGCDJ-OAQYLSRUSA-N
XLogP5.71
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one?
The IUPAC name of (3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one (CID 40852941) is (3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one.
What is the SMILES notation for (3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one?
The canonical SMILES for (3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one is COc1cc2c(cc1OC)C1=NC(=O)[C@@H](CC3CCCCC3)N1C(SCc1ccc(F)cc1)=N2.
What is the InChIKey of (3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one?
The InChIKey is VMBZMIJYTHGCDJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-32-22-13-19-20(14-23(22)33-2)28-26(34-15-17-8-10-18(27)11-9-17)30-21(25(31)29-24(19)30)12-16-6-4-3-5-7-16/h8-11,13-14,16,21H,3-7,12,15H2,1-2H3/t21-/m1/s1.
What are the key properties of (3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one?
(3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one has a molecular weight of 481.59 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one is sourced from PubChem (CID 40852941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).