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

C22H22FN3O3S — CID 1485191

IUPAC(3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one
SMILESCOc1cc2c(cc1OC)C1=NC(=O)[C@@H](C(C)C)N1C(SCc1cccc(F)c1)=N2
InChIInChI=1S/C22H22FN3O3S/c1-12(2)19-21(27)25-20-15-9-17(28-3)18(29-4)10-16(15)24-22(26(19)20)30-11-13-6-5-7-14(23)8-13/h5-10,12,19H,11H2,1-4H3/t19-/m1/s1
InChIKeyJIBGAQKPUCEYOB-LJQANCHMSA-N
MW427.50 g/mol
LogP4.39
Rot. Bonds5

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

(3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one (PubChem CID 1485191) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is (3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one.

Molecular Properties

Compound Name(3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one
PubChem CID1485191
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name(3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one
SMILESCOc1cc2c(cc1OC)C1=NC(=O)[C@@H](C(C)C)N1C(SCc1cccc(F)c1)=N2
InChIInChI=1S/C22H22FN3O3S/c1-12(2)19-21(27)25-20-15-9-17(28-3)18(29-4)10-16(15)24-22(26(19)20)30-11-13-6-5-7-14(23)8-13/h5-10,12,19H,11H2,1-4H3/t19-/m1/s1
InChIKeyJIBGAQKPUCEYOB-LJQANCHMSA-N
XLogP4.39
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3H-imidazo[1,2-c]quinazolin-2-one
CID 40852941
(3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one
CID 40857045
5-[(4-nitrophenyl)methylsulfanyl]-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one
CID 163337109
4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822256
2-(3-fluorophenyl)-6-methoxy-7-phenylmethoxy-3H-quinolin-4-one
CID 66659267
N-(4-methylphenyl)-2-[(2-oxo-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]acetamide
CID 163335941
3-[(3-fluorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)pyrazin-2-one
CID 18579495
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CID 7659905
(1R)-1-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethanol
CID 78931656
3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118314
2-[(3-fluorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 7301528
6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one?
The IUPAC name of (3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one (CID 1485191) is (3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one.
What is the SMILES notation for (3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one?
The canonical SMILES for (3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one is COc1cc2c(cc1OC)C1=NC(=O)[C@@H](C(C)C)N1C(SCc1cccc(F)c1)=N2.
What is the InChIKey of (3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one?
The InChIKey is JIBGAQKPUCEYOB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-12(2)19-21(27)25-20-15-9-17(28-3)18(29-4)10-16(15)24-22(26(19)20)30-11-13-6-5-7-14(23)8-13/h5-10,12,19H,11H2,1-4H3/t19-/m1/s1.
What are the key properties of (3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one?
(3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one has a molecular weight of 427.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(3-fluorophenyl)methylsulfanyl]-8,9-dimethoxy-3-propan-2-yl-3H-imidazo[1,2-c]quinazolin-2-one is sourced from PubChem (CID 1485191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).