tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate

C14H17IN2O4 — CID 139416171

IUPACtert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COc2cccc(I)c2NC1=O
InChIInChI=1S/C14H17IN2O4/c1-14(2,3)21-13(19)16-9-7-20-10-6-4-5-8(15)11(10)17-12(9)18/h4-6,9H,7H2,1-3H3,(H,16,19)(H,17,18)/t9-/m0/s1
InChIKeyLYGRBCVEXRUAMY-VIFPVBQESA-N
MW404.20 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate

tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 139416171) has the molecular formula C14H17IN2O4 and a molecular weight of 404.20 g/mol. Its IUPAC name is tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
PubChem CID139416171
Molecular FormulaC14H17IN2O4
Molecular Weight404.20 g/mol
Exact Mass404.02
IUPAC Nametert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COc2cccc(I)c2NC1=O
InChIInChI=1S/C14H17IN2O4/c1-14(2,3)21-13(19)16-9-7-20-10-6-4-5-8(15)11(10)17-12(9)18/h4-6,9H,7H2,1-3H3,(H,16,19)(H,17,18)/t9-/m0/s1
InChIKeyLYGRBCVEXRUAMY-VIFPVBQESA-N
XLogP2.52
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 59362122
tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate
CID 146158051
tert-butyl N-(9-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)carbamate
CID 67076732
tert-butyl N-[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 157046169
tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 134412879
tert-butyl N-[(3S)-7-(2-methoxyoxiran-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 167005354
tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 118564290
(3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 159129582
tert-butyl N-[(3R)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 134129728
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate
CID 140939009
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate
CID 175423563

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate (CID 139416171) is tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1COc2cccc(I)c2NC1=O.
What is the InChIKey of tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is LYGRBCVEXRUAMY-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17IN2O4/c1-14(2,3)21-13(19)16-9-7-20-10-6-4-5-8(15)11(10)17-12(9)18/h4-6,9H,7H2,1-3H3,(H,16,19)(H,17,18)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 404.20 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 139416171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).