7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one

C22H20F2N4O2 — CID 126697869

IUPAC7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
SMILESCc1c(-c2cc(F)c(N)cc2F)ccc2c3oc(CCN)nc3c(=O)n(C3CC3)c12
InChIInChI=1S/C22H20F2N4O2/c1-10-12(14-8-16(24)17(26)9-15(14)23)4-5-13-20(10)28(11-2-3-11)22(29)19-21(13)30-18(27-19)6-7-25/h4-5,8-9,11H,2-3,6-7,25-26H2,1H3
InChIKeyCNOAYSPFBWGRAW-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.81
Rot. Bonds4

About 7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one

7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one (PubChem CID 126697869) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
PubChem CID126697869
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
SMILESCc1c(-c2cc(F)c(N)cc2F)ccc2c3oc(CCN)nc3c(=O)n(C3CC3)c12
InChIInChI=1S/C22H20F2N4O2/c1-10-12(14-8-16(24)17(26)9-15(14)23)4-5-13-20(10)28(11-2-3-11)22(29)19-21(13)30-18(27-19)6-7-25/h4-5,8-9,11H,2-3,6-7,25-26H2,1H3
InChIKeyCNOAYSPFBWGRAW-UHFFFAOYSA-N
XLogP3.81
TPSA100.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-[[(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
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
[(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
[1-[[7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-2-yl]methyl]triazol-4-yl]methylcarbamic acid
CID 126698049
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
3-amino-7-(4-amino-2,5-difluorophenyl)-1-cyclopropyl-4-methoxy-8-methylquinolin-2-one
CID 123192474
7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126717435
7-(4-amino-3,5-difluorophenyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126717286
5-cyclopropyl-6-methyl-4-oxo-7-phenyl-[1,3]oxazolo[4,5-c]quinoline-2-carboxylic acid
CID 126698056
5-cyclopropyl-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-7-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126698060

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one?
The IUPAC name of 7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one (CID 126697869) is 7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one is Cc1c(-c2cc(F)c(N)cc2F)ccc2c3oc(CCN)nc3c(=O)n(C3CC3)c12.
What is the InChIKey of 7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one?
The InChIKey is CNOAYSPFBWGRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-10-12(14-8-16(24)17(26)9-15(14)23)4-5-13-20(10)28(11-2-3-11)22(29)19-21(13)30-18(27-19)6-7-25/h4-5,8-9,11H,2-3,6-7,25-26H2,1H3.
What are the key properties of 7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one?
7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one has a molecular weight of 410.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 126697869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).