methyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate

C27H28ClFN4O5 — CID 58577814

IUPACmethyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate
SMILESCCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(OCC(C)(C)C(=O)OC)nc3)cc2O1
InChIInChI=1S/C27H28ClFN4O5/c1-5-19-14-33(26(35)32-21-8-7-18(28)11-20(21)29)22-9-6-16(10-23(22)38-19)17-12-30-25(31-13-17)37-15-27(2,3)24(34)36-4/h6-13,19H,5,14-15H2,1-4H3,(H,32,35)
InChIKeyVOUXTMNUYVZGSP-UHFFFAOYSA-N
MW543.00 g/mol
LogP5.72
Rot. Bonds7

About methyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate

methyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate (PubChem CID 58577814) has the molecular formula C27H28ClFN4O5 and a molecular weight of 543.00 g/mol. Its IUPAC name is methyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate
PubChem CID58577814
Molecular FormulaC27H28ClFN4O5
Molecular Weight543.00 g/mol
Exact Mass542.17
IUPAC Namemethyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate
SMILESCCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(OCC(C)(C)C(=O)OC)nc3)cc2O1
InChIInChI=1S/C27H28ClFN4O5/c1-5-19-14-33(26(35)32-21-8-7-18(28)11-20(21)29)22-9-6-16(10-23(22)38-19)17-12-30-25(31-13-17)37-15-27(2,3)24(34)36-4/h6-13,19H,5,14-15H2,1-4H3,(H,32,35)
InChIKeyVOUXTMNUYVZGSP-UHFFFAOYSA-N
XLogP5.72
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.00
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate (CID 58577814) is methyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate is CCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(OCC(C)(C)C(=O)OC)nc3)cc2O1.
What is the InChIKey of methyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate?
The InChIKey is VOUXTMNUYVZGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O5/c1-5-19-14-33(26(35)32-21-8-7-18(28)11-20(21)29)22-9-6-16(10-23(22)38-19)17-12-30-25(31-13-17)37-15-27(2,3)24(34)36-4/h6-13,19H,5,14-15H2,1-4H3,(H,32,35).
What are the key properties of methyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate?
methyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate has a molecular weight of 543.00 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoate is sourced from PubChem (CID 58577814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).