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

C22H22FN3O3S — CID 169274493

IUPACtert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(C#N)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H22FN3O3S/c1-22(2,3)29-21(28)25-17-13-30-19-10-16(23)15(11-24)9-18(19)26(20(17)27)12-14-7-5-4-6-8-14/h4-10,17H,12-13H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKeyYYOUWGJXOXDLGJ-KRWDZBQOSA-N
MW427.50 g/mol
LogP4.23
Rot. Bonds3

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

tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 169274493) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
PubChem CID169274493
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Nametert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(C#N)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H22FN3O3S/c1-22(2,3)29-21(28)25-17-13-30-19-10-16(23)15(11-24)9-18(19)26(20(17)27)12-14-7-5-4-6-8-14/h4-10,17H,12-13H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKeyYYOUWGJXOXDLGJ-KRWDZBQOSA-N
XLogP4.23
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
CID 134608902
methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate
CID 135133857
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609196
tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 170786639
tert-butyl N-[(3R)-8-fluoro-7-[(Z)-N'-hydroxycarbamimidoyl]-4-oxo-5-[(4-phenoxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873745
tert-butyl N-[(3R)-7-bromo-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874488
(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
CID 177243353
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874449
tert-butyl N-[(3R)-7-(5-amino-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873969
tert-butyl N-[(3R)-7-[5-(bromomethyl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873834
tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609114
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609334

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 169274493) is tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(C#N)cc2N(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The InChIKey is YYOUWGJXOXDLGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-22(2,3)29-21(28)25-17-13-30-19-10-16(23)15(11-24)9-18(19)26(20(17)27)12-14-7-5-4-6-8-14/h4-10,17H,12-13H2,1-3H3,(H,25,28)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 427.50 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 169274493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).