(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate

C23H17ClFN3O5 — CID 50794042

IUPAC(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate
SMILESCc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)c4ccc(F)c(Cl)c4)c3)cc(=O)n2o1
InChIInChI=1S/C23H17ClFN3O5/c1-12-3-4-15(9-19(12)27-22(30)14-5-6-18(25)17(24)8-14)23(31)32-11-16-10-21(29)28-20(26-16)7-13(2)33-28/h3-10H,11H2,1-2H3,(H,27,30)
InChIKeyDSNHWTNLVGXYMM-UHFFFAOYSA-N
MW469.86 g/mol
LogP4.31
Rot. Bonds5

About (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate

(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate (PubChem CID 50794042) has the molecular formula C23H17ClFN3O5 and a molecular weight of 469.86 g/mol. Its IUPAC name is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate
PubChem CID50794042
Molecular FormulaC23H17ClFN3O5
Molecular Weight469.86 g/mol
Exact Mass469.08
IUPAC Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate
SMILESCc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)c4ccc(F)c(Cl)c4)c3)cc(=O)n2o1
InChIInChI=1S/C23H17ClFN3O5/c1-12-3-4-15(9-19(12)27-22(30)14-5-6-18(25)17(24)8-14)23(31)32-11-16-10-21(29)28-20(26-16)7-13(2)33-28/h3-10H,11H2,1-2H3,(H,27,30)
InChIKeyDSNHWTNLVGXYMM-UHFFFAOYSA-N
XLogP4.31
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.86
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-fluorobenzoyl)amino]-4-methylbenzoate
CID 50794089
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(2,4-dichlorobenzoyl)amino]-4-methylbenzoate
CID 50794115
3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50764238
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(2-methoxybenzoyl)amino]-4-methylbenzoate
CID 50794104
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate
CID 50794008
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-chlorobenzoyl)amino]-2-methylbenzoate
CID 50794050
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methoxy-3-[(4-methylbenzoyl)amino]benzoate
CID 50794028
4-chloro-N-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50764140
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 46343592
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate
CID 46343602
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate
CID 50794144
N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-4-methylbenzamide
CID 50805952

Frequently Asked Questions

What is the IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate?
The IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate (CID 50794042) is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate.
What is the SMILES notation for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate?
The canonical SMILES for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate is Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)c4ccc(F)c(Cl)c4)c3)cc(=O)n2o1.
What is the InChIKey of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate?
The InChIKey is DSNHWTNLVGXYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O5/c1-12-3-4-15(9-19(12)27-22(30)14-5-6-18(25)17(24)8-14)23(31)32-11-16-10-21(29)28-20(26-16)7-13(2)33-28/h3-10H,11H2,1-2H3,(H,27,30).
What are the key properties of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate?
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate has a molecular weight of 469.86 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate is sourced from PubChem (CID 50794042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).