tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

C19H25N5O4 — CID 71145958

IUPACtert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2cc(N3C[C@H](CN=[N+]=[N-])OC3=O)ccc2C1
InChIInChI=1S/C19H25N5O4/c1-19(2,3)28-17(25)23-8-4-5-13-9-15(7-6-14(13)11-23)24-12-16(10-21-22-20)27-18(24)26/h6-7,9,16H,4-5,8,10-12H2,1-3H3/t16-/m0/s1
InChIKeyVMLYHTNKPZCOIG-INIZCTEOSA-N
MW387.44 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 71145958) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
PubChem CID71145958
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Nametert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2cc(N3C[C@H](CN=[N+]=[N-])OC3=O)ccc2C1
InChIInChI=1S/C19H25N5O4/c1-19(2,3)28-17(25)23-8-4-5-13-9-15(7-6-14(13)11-23)24-12-16(10-21-22-20)27-18(24)26/h6-7,9,16H,4-5,8,10-12H2,1-3H3/t16-/m0/s1
InChIKeyVMLYHTNKPZCOIG-INIZCTEOSA-N
XLogP4.01
TPSA107.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

CID 59015719
CID 59015719
tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59015724
5-(azidomethyl)-3-(6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-3-yl)-1,3-oxazolidin-2-one
CID 72636944
N-[[3-(2-acetyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10154607
tert-butyl 4-[2-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-fluorophenyl]piperazine-1-carboxylate
CID 139799609
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
CID 59015706
CID 59015706
N-[[(5S)-3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10448522
(5R)-5-(azidomethyl)-3-(3-fluoro-4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 59905900
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate
CID 59531555
tert-butyl 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The IUPAC name of tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 71145958) is tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is CC(C)(C)OC(=O)N1CCCc2cc(N3C[C@H](CN=[N+]=[N-])OC3=O)ccc2C1.
What is the InChIKey of tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The InChIKey is VMLYHTNKPZCOIG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-19(2,3)28-17(25)23-8-4-5-13-9-15(7-6-14(13)11-23)24-12-16(10-21-22-20)27-18(24)26/h6-7,9,16H,4-5,8,10-12H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 71145958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).