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

C25H23F2N5O3 — CID 126716535

IUPAC7-(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
SMILESCc1c(-c2cc(F)c(N)cc2F)ccc2c3oc(CN4CC[C@@H](N)C4=O)nc3c(=O)n(C3CC3)c12
InChIInChI=1S/C25H23F2N5O3/c1-11-13(15-8-17(27)19(29)9-16(15)26)4-5-14-22(11)32(12-2-3-12)25(34)21-23(14)35-20(30-21)10-31-7-6-18(28)24(31)33/h4-5,8-9,12,18H,2-3,6-7,10,28-29H2,1H3/t18-/m1/s1
InChIKeyBKPFQDDHVKAANW-GOSISDBHSA-N
MW479.49 g/mol
LogP3.37
Rot. Bonds4

About 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

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 (PubChem CID 126716535) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID126716535
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name7-(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
SMILESCc1c(-c2cc(F)c(N)cc2F)ccc2c3oc(CN4CC[C@@H](N)C4=O)nc3c(=O)n(C3CC3)c12
InChIInChI=1S/C25H23F2N5O3/c1-11-13(15-8-17(27)19(29)9-16(15)26)4-5-14-22(11)32(12-2-3-12)25(34)21-23(14)35-20(30-21)10-31-7-6-18(28)24(31)33/h4-5,8-9,12,18H,2-3,6-7,10,28-29H2,1H3/t18-/m1/s1
InChIKeyBKPFQDDHVKAANW-GOSISDBHSA-N
XLogP3.37
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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-2,5-difluorophenyl)-2-(2-aminopropan-2-yl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 118446806
[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
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
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
5-cyclopropyl-6-methyl-4-oxo-7-phenyl-[1,3]oxazolo[4,5-c]quinoline-2-carboxylic acid
CID 126698056
7-(4-amino-3,5-difluorophenyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126717286
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-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2cc(F)c(N)cc2F)ccc2c3oc(CN4CC[C@@H](N)C4=O)nc3c(=O)n(C3CC3)c12.
What is the InChIKey of 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?
The InChIKey is BKPFQDDHVKAANW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-11-13(15-8-17(27)19(29)9-16(15)26)4-5-14-22(11)32(12-2-3-12)25(34)21-23(14)35-20(30-21)10-31-7-6-18(28)24(31)33/h4-5,8-9,12,18H,2-3,6-7,10,28-29H2,1H3/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 479.49 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126716535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).