tert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate

C35H35FN2O4 — CID 123287842

IUPACtert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate
SMILESCC(NC(=O)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)c(F)c1)c1ccccc1
InChIInChI=1S/C35H35FN2O4/c1-23(25-10-6-5-7-11-25)37-33(39)26-15-17-31-32(21-26)41-19-18-38(31)22-24-14-16-28(30(36)20-24)27-12-8-9-13-29(27)34(40)42-35(2,3)4/h5-17,20-21,23H,18-19,22H2,1-4H3,(H,37,39)
InChIKeyIQNWDQWDMHDPBO-UHFFFAOYSA-N
MW566.67 g/mol
LogP7.34
Rot. Bonds7

About tert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate

tert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate (PubChem CID 123287842) has the molecular formula C35H35FN2O4 and a molecular weight of 566.67 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate
PubChem CID123287842
Molecular FormulaC35H35FN2O4
Molecular Weight566.67 g/mol
Exact Mass566.26
IUPAC Nametert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate
SMILESCC(NC(=O)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)c(F)c1)c1ccccc1
InChIInChI=1S/C35H35FN2O4/c1-23(25-10-6-5-7-11-25)37-33(39)26-15-17-31-32(21-26)41-19-18-38(31)22-24-14-16-28(30(36)20-24)27-12-8-9-13-29(27)34(40)42-35(2,3)4/h5-17,20-21,23H,18-19,22H2,1-4H3,(H,37,39)
InChIKeyIQNWDQWDMHDPBO-UHFFFAOYSA-N
XLogP7.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate (CID 123287842) is tert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate is CC(NC(=O)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)c(F)c1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate?
The InChIKey is IQNWDQWDMHDPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN2O4/c1-23(25-10-6-5-7-11-25)37-33(39)26-15-17-31-32(21-26)41-19-18-38(31)22-24-14-16-28(30(36)20-24)27-12-8-9-13-29(27)34(40)42-35(2,3)4/h5-17,20-21,23H,18-19,22H2,1-4H3,(H,37,39).
What are the key properties of tert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate?
tert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate has a molecular weight of 566.67 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-4-[[7-(1-phenylethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 123287842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).