tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate

C15H16FN3O5S — CID 169274367

IUPACtert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C#N)cc2NC1=O
InChIInChI=1S/C15H16FN3O5S/c1-15(2,3)24-14(21)19-11-7-25(22,23)12-5-9(16)8(6-17)4-10(12)18-13(11)20/h4-5,11H,7H2,1-3H3,(H,18,20)(H,19,21)/t11-/m0/s1
InChIKeyKQXIDHDRFCQSPL-NSHDSACASA-N
MW369.37 g/mol
LogP1.32
Rot. Bonds1

About tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 169274367) has the molecular formula C15H16FN3O5S and a molecular weight of 369.37 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate
PubChem CID169274367
Molecular FormulaC15H16FN3O5S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Nametert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C#N)cc2NC1=O
InChIInChI=1S/C15H16FN3O5S/c1-15(2,3)24-14(21)19-11-7-25(22,23)12-5-9(16)8(6-17)4-10(12)18-13(11)20/h4-5,11H,7H2,1-3H3,(H,18,20)(H,19,21)/t11-/m0/s1
InChIKeyKQXIDHDRFCQSPL-NSHDSACASA-N
XLogP1.32
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate
CID 169274371
tert-butyl N-[(3R)-7-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate
CID 176890836
tert-butyl N-(7-chloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
CID 54520306
tert-butyl N-(6-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamate
CID 155190208
tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate
CID 176890691
tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
CID 90351164
tert-butyl N-[(3R)-5,7-dichloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 178034102
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-quinoline-7-carboxylate
CID 177164736
(3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid
CID 90917131
tert-butyl N-(9-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)carbamate
CID 67076732
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 59362122

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate (CID 169274367) is tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C#N)cc2NC1=O.
What is the InChIKey of tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate?
The InChIKey is KQXIDHDRFCQSPL-NSHDSACASA-N. The full InChI is InChI=1S/C15H16FN3O5S/c1-15(2,3)24-14(21)19-11-7-25(22,23)12-5-9(16)8(6-17)4-10(12)18-13(11)20/h4-5,11H,7H2,1-3H3,(H,18,20)(H,19,21)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 369.37 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 169274367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).