benzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate

C27H27FN2O4 — CID 93124266

IUPACbenzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate
SMILESCC[C@@H]1Oc2ccc(NC(=O)OCc3ccccc3)cc2CN(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C27H27FN2O4/c1-2-24-26(31)30(15-14-19-8-10-22(28)11-9-19)17-21-16-23(12-13-25(21)34-24)29-27(32)33-18-20-6-4-3-5-7-20/h3-13,16,24H,2,14-15,17-18H2,1H3,(H,29,32)/t24-/m0/s1
InChIKeyVFTKBJFJUALTIT-DEOSSOPVSA-N
MW462.52 g/mol
LogP5.32
Rot. Bonds7

About benzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate

benzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate (PubChem CID 93124266) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is benzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate
PubChem CID93124266
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Namebenzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate
SMILESCC[C@@H]1Oc2ccc(NC(=O)OCc3ccccc3)cc2CN(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C27H27FN2O4/c1-2-24-26(31)30(15-14-19-8-10-22(28)11-9-19)17-21-16-23(12-13-25(21)34-24)29-27(32)33-18-20-6-4-3-5-7-20/h3-13,16,24H,2,14-15,17-18H2,1H3,(H,29,32)/t24-/m0/s1
InChIKeyVFTKBJFJUALTIT-DEOSSOPVSA-N
XLogP5.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate (CID 93124266) is benzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate is CC[C@@H]1Oc2ccc(NC(=O)OCc3ccccc3)cc2CN(CCc2ccc(F)cc2)C1=O.
What is the InChIKey of benzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate?
The InChIKey is VFTKBJFJUALTIT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-2-24-26(31)30(15-14-19-8-10-22(28)11-9-19)17-21-16-23(12-13-25(21)34-24)29-27(32)33-18-20-6-4-3-5-7-20/h3-13,16,24H,2,14-15,17-18H2,1H3,(H,29,32)/t24-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate?
benzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate has a molecular weight of 462.52 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate is sourced from PubChem (CID 93124266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).