benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate

C26H23FN2O5 — CID 3222952

IUPACbenzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCC1(C)Oc2ccc(C(=O)Nc3ccccc3F)cc2N(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C26H23FN2O5/c1-26(2)25(32)29(15-23(30)33-16-17-8-4-3-5-9-17)21-14-18(12-13-22(21)34-26)24(31)28-20-11-7-6-10-19(20)27/h3-14H,15-16H2,1-2H3,(H,28,31)
InChIKeyMWTFCHNZHCDTDN-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.33
Rot. Bonds6

About benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate

benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 3222952) has the molecular formula C26H23FN2O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID3222952
Molecular FormulaC26H23FN2O5
Molecular Weight462.48 g/mol
Exact Mass462.16
IUPAC Namebenzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCC1(C)Oc2ccc(C(=O)Nc3ccccc3F)cc2N(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C26H23FN2O5/c1-26(2)25(32)29(15-23(30)33-16-17-8-4-3-5-9-17)21-14-18(12-13-22(21)34-26)24(31)28-20-11-7-6-10-19(20)27/h3-14H,15-16H2,1-2H3,(H,28,31)
InChIKeyMWTFCHNZHCDTDN-UHFFFAOYSA-N
XLogP4.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 3222952) is benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate is CC1(C)Oc2ccc(C(=O)Nc3ccccc3F)cc2N(CC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is MWTFCHNZHCDTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5/c1-26(2)25(32)29(15-23(30)33-16-17-8-4-3-5-9-17)21-14-18(12-13-22(21)34-26)24(31)28-20-11-7-6-10-19(20)27/h3-14H,15-16H2,1-2H3,(H,28,31).
What are the key properties of benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 462.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 3222952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).