tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate

C14H17ClN2O4 — CID 59362122

IUPACtert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1COc2cc(Cl)ccc2NC1=O
InChIInChI=1S/C14H17ClN2O4/c1-14(2,3)21-13(19)17-10-7-20-11-6-8(15)4-5-9(11)16-12(10)18/h4-6,10H,7H2,1-3H3,(H,16,18)(H,17,19)/t10-/m1/s1
InChIKeyCRQDYCIWEZJHBJ-SNVBAGLBSA-N
MW312.75 g/mol
LogP2.56
Rot. Bonds1

About tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate

tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 59362122) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
PubChem CID59362122
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Nametert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1COc2cc(Cl)ccc2NC1=O
InChIInChI=1S/C14H17ClN2O4/c1-14(2,3)21-13(19)17-10-7-20-11-6-8(15)4-5-9(11)16-12(10)18/h4-6,10H,7H2,1-3H3,(H,16,18)(H,17,19)/t10-/m1/s1
InChIKeyCRQDYCIWEZJHBJ-SNVBAGLBSA-N
XLogP2.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 157046169
tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate
CID 146158051
tert-butyl N-(7-chloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
CID 54520306
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)-7-(2-methoxyoxiran-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 167005354
tert-butyl N-(9-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)carbamate
CID 67076732
(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-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 139416171
tert-butyl N-[(3R)-5,7-dichloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 178034102
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
tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 134412879
(2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170167556

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate (CID 59362122) is tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1COc2cc(Cl)ccc2NC1=O.
What is the InChIKey of tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is CRQDYCIWEZJHBJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-14(2,3)21-13(19)17-10-7-20-11-6-8(15)4-5-9(11)16-12(10)18/h4-6,10H,7H2,1-3H3,(H,16,18)(H,17,19)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 312.75 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 59362122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).