4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid

C20H21BrN4O4 — CID 126697864

IUPAC4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid
SMILESCc1c(Br)ccc2c3oc(N4CCCN(C(=O)O)CC4)nc3c(=O)n(C3CC3)c12
InChIInChI=1S/C20H21BrN4O4/c1-11-14(21)6-5-13-16(11)25(12-3-4-12)18(26)15-17(13)29-19(22-15)23-7-2-8-24(10-9-23)20(27)28/h5-6,12H,2-4,7-10H2,1H3,(H,27,28)
InChIKeyLPZRPYSRJOWHAN-UHFFFAOYSA-N
MW461.32 g/mol
LogP3.74
Rot. Bonds2

About 4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid

4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid (PubChem CID 126697864) has the molecular formula C20H21BrN4O4 and a molecular weight of 461.32 g/mol. Its IUPAC name is 4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid
PubChem CID126697864
Molecular FormulaC20H21BrN4O4
Molecular Weight461.32 g/mol
Exact Mass460.07
IUPAC Name4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid
SMILESCc1c(Br)ccc2c3oc(N4CCCN(C(=O)O)CC4)nc3c(=O)n(C3CC3)c12
InChIInChI=1S/C20H21BrN4O4/c1-11-14(21)6-5-13-16(11)25(12-3-4-12)18(26)15-17(13)29-19(22-15)23-7-2-8-24(10-9-23)20(27)28/h5-6,12H,2-4,7-10H2,1H3,(H,27,28)
InChIKeyLPZRPYSRJOWHAN-UHFFFAOYSA-N
XLogP3.74
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid with MolForge

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Related Compounds

5-cyclopropyl-6-methyl-4-oxo-7-phenyl-[1,3]oxazolo[4,5-c]quinoline-2-carboxylic acid
CID 126698056
5-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-methyl-2-(3-methylpyrrolidin-1-yl)-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126698081
[3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid
CID 126697868
7-bromo-1-cyclopropyl-3-hydroxy-8-methylquinolin-2-one
CID 125483468
7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126717435
7-(4-amino-2,5-difluorophenyl)-2-(2-aminopropan-2-yl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 118446806
7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126697869
3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191667
7-(4-amino-2,5-difluorophenyl)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126716535
3-amino-N-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]oxetane-3-carboxamide
CID 126697992
[(2R)-1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methylamino]-3-methoxy-1-oxopropan-2-yl]carbamic acid
CID 126698095
7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-2-pyridin-3-yl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126697950

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid (CID 126697864) is 4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid is Cc1c(Br)ccc2c3oc(N4CCCN(C(=O)O)CC4)nc3c(=O)n(C3CC3)c12.
What is the InChIKey of 4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is LPZRPYSRJOWHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O4/c1-11-14(21)6-5-13-16(11)25(12-3-4-12)18(26)15-17(13)29-19(22-15)23-7-2-8-24(10-9-23)20(27)28/h5-6,12H,2-4,7-10H2,1H3,(H,27,28).
What are the key properties of 4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid?
4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 461.32 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 126697864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).