ethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate

C20H21ClN2O4 — CID 22713929

IUPACethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2c(=O)c3c(C)onc3c3c(Cl)cccc32)CC1
InChIInChI=1S/C20H21ClN2O4/c1-3-26-20(25)12-7-9-13(10-8-12)23-15-6-4-5-14(21)17(15)18-16(19(23)24)11(2)27-22-18/h4-6,12-13H,3,7-10H2,1-2H3
InChIKeySVWMNHUMMIVBGT-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.40
Rot. Bonds3

About ethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate

ethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate (PubChem CID 22713929) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is ethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate
PubChem CID22713929
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Nameethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2c(=O)c3c(C)onc3c3c(Cl)cccc32)CC1
InChIInChI=1S/C20H21ClN2O4/c1-3-26-20(25)12-7-9-13(10-8-12)23-15-6-4-5-14(21)17(15)18-16(19(23)24)11(2)27-22-18/h4-6,12-13H,3,7-10H2,1-2H3
InChIKeySVWMNHUMMIVBGT-UHFFFAOYSA-N
XLogP4.40
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate (CID 22713929) is ethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2c(=O)c3c(C)onc3c3c(Cl)cccc32)CC1.
What is the InChIKey of ethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate?
The InChIKey is SVWMNHUMMIVBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-3-26-20(25)12-7-9-13(10-8-12)23-15-6-4-5-14(21)17(15)18-16(19(23)24)11(2)27-22-18/h4-6,12-13H,3,7-10H2,1-2H3.
What are the key properties of ethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate?
ethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate has a molecular weight of 388.85 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 22713929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).