tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

C17H22FN3O5 — CID 67077020

IUPACtert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESC[C@H]1Oc2ccc(F)cc2N(CC(N)=O)C(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22FN3O5/c1-9-14(20-16(24)26-17(2,3)4)15(23)21(8-13(19)22)11-7-10(18)5-6-12(11)25-9/h5-7,9,14H,8H2,1-4H3,(H2,19,22)(H,20,24)/t9-,14+/m1/s1
InChIKeyGEBJCZLMKLLQBS-OTYXRUKQSA-N
MW367.38 g/mol
LogP1.32
Rot. Bonds3

About tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 67077020) has the molecular formula C17H22FN3O5 and a molecular weight of 367.38 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
PubChem CID67077020
Molecular FormulaC17H22FN3O5
Molecular Weight367.38 g/mol
Exact Mass367.15
IUPAC Nametert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESC[C@H]1Oc2ccc(F)cc2N(CC(N)=O)C(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22FN3O5/c1-9-14(20-16(24)26-17(2,3)4)15(23)21(8-13(19)22)11-7-10(18)5-6-12(11)25-9/h5-7,9,14H,8H2,1-4H3,(H2,19,22)(H,20,24)/t9-,14+/m1/s1
InChIKeyGEBJCZLMKLLQBS-OTYXRUKQSA-N
XLogP1.32
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (CID 67077020) is tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is C[C@H]1Oc2ccc(F)cc2N(CC(N)=O)C(=O)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is GEBJCZLMKLLQBS-OTYXRUKQSA-N. The full InChI is InChI=1S/C17H22FN3O5/c1-9-14(20-16(24)26-17(2,3)4)15(23)21(8-13(19)22)11-7-10(18)5-6-12(11)25-9/h5-7,9,14H,8H2,1-4H3,(H2,19,22)(H,20,24)/t9-,14+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 367.38 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 67077020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).