4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione

C17H14BrClN2O3 — CID 23497519

IUPAC4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione
SMILESCn1oc(=O)c2c1NC1=C(C(=O)CCC1)C2c1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H14BrClN2O3/c1-21-16-15(17(23)24-21)13(8-5-6-9(18)10(19)7-8)14-11(20-16)3-2-4-12(14)22/h5-7,13,20H,2-4H2,1H3
InChIKeyZYZQGCKXVYDNHJ-UHFFFAOYSA-N
MW409.67 g/mol
LogP3.96
Rot. Bonds1

About 4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione

4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione (PubChem CID 23497519) has the molecular formula C17H14BrClN2O3 and a molecular weight of 409.67 g/mol. Its IUPAC name is 4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione
PubChem CID23497519
Molecular FormulaC17H14BrClN2O3
Molecular Weight409.67 g/mol
Exact Mass407.99
IUPAC Name4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione
SMILESCn1oc(=O)c2c1NC1=C(C(=O)CCC1)C2c1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H14BrClN2O3/c1-21-16-15(17(23)24-21)13(8-5-6-9(18)10(19)7-8)14-11(20-16)3-2-4-12(14)22/h5-7,13,20H,2-4H2,1H3
InChIKeyZYZQGCKXVYDNHJ-UHFFFAOYSA-N
XLogP3.96
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.67
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione with MolForge

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Related Compounds

9-(3-bromo-4-hydroxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 1492652
8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 23497524
(4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135914091
8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 10221959
(5R)-1,3-dimethyl-5-(4-methylphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7186596
(9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 10109924
(4R)-4-(3-chlorophenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878182
(4S)-4-(3-chlorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135899877
4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 7165569
(4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878187
9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126056924
(5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 51417633

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of 4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione (CID 23497519) is 4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for 4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for 4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione is Cn1oc(=O)c2c1NC1=C(C(=O)CCC1)C2c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is ZYZQGCKXVYDNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O3/c1-21-16-15(17(23)24-21)13(8-5-6-9(18)10(19)7-8)14-11(20-16)3-2-4-12(14)22/h5-7,13,20H,2-4H2,1H3.
What are the key properties of 4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione?
4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 409.67 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 23497519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).