7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one

C22H20FN3O2 — CID 126717435

IUPAC7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one
SMILESCc1nc2c(=O)n(C3CC3)c3c(C)c(-c4ccc(CN)c(F)c4)ccc3c2o1
InChIInChI=1S/C22H20FN3O2/c1-11-16(13-3-4-14(10-24)18(23)9-13)7-8-17-20(11)26(15-5-6-15)22(27)19-21(17)28-12(2)25-19/h3-4,7-9,15H,5-6,10,24H2,1-2H3
InChIKeyVIVYRUMHDIUVQK-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.36
Rot. Bonds3

About 7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one

7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one (PubChem CID 126717435) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one
PubChem CID126717435
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one
SMILESCc1nc2c(=O)n(C3CC3)c3c(C)c(-c4ccc(CN)c(F)c4)ccc3c2o1
InChIInChI=1S/C22H20FN3O2/c1-11-16(13-3-4-14(10-24)18(23)9-13)7-8-17-20(11)26(15-5-6-15)22(27)19-21(17)28-12(2)25-19/h3-4,7-9,15H,5-6,10,24H2,1-2H3
InChIKeyVIVYRUMHDIUVQK-UHFFFAOYSA-N
XLogP4.36
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one with MolForge

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Related Compounds

7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126697869
7-(4-amino-3,5-difluorophenyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126717286
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
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
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
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
2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile
CID 126697888
7-(2-amino-3H-benzimidazol-5-yl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126696619
7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-2-[(2R)-morpholin-2-yl]-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126716562
2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile
CID 162666616
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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one?
The IUPAC name of 7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one (CID 126717435) is 7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one is Cc1nc2c(=O)n(C3CC3)c3c(C)c(-c4ccc(CN)c(F)c4)ccc3c2o1.
What is the InChIKey of 7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one?
The InChIKey is VIVYRUMHDIUVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-11-16(13-3-4-14(10-24)18(23)9-13)7-8-17-20(11)26(15-5-6-15)22(27)19-21(17)28-12(2)25-19/h3-4,7-9,15H,5-6,10,24H2,1-2H3.
What are the key properties of 7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one?
7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one has a molecular weight of 377.42 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 126717435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).