prop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C30H25ClFN5O5S — CID 176838414

IUPACprop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
SMILESC=CCOC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(-c3nnc(C)c(-c4ccccc4)n3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C30H25ClFN5O5S/c1-3-13-42-30(39)33-24-17-43(40,41)26-15-23(32)22(28-34-27(18(2)35-36-28)20-7-5-4-6-8-20)14-25(26)37(29(24)38)16-19-9-11-21(31)12-10-19/h3-12,14-15,24H,1,13,16-17H2,2H3,(H,33,39)/t24-/m0/s1
InChIKeyURMPUMUSQPBLQD-DEOSSOPVSA-N
MW622.08 g/mol
LogP4.91
Rot. Bonds7

About prop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

prop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 176838414) has the molecular formula C30H25ClFN5O5S and a molecular weight of 622.08 g/mol. Its IUPAC name is prop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
PubChem CID176838414
Molecular FormulaC30H25ClFN5O5S
Molecular Weight622.08 g/mol
Exact Mass621.12
IUPAC Nameprop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
SMILESC=CCOC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(-c3nnc(C)c(-c4ccccc4)n3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C30H25ClFN5O5S/c1-3-13-42-30(39)33-24-17-43(40,41)26-15-23(32)22(28-34-27(18(2)35-36-28)20-7-5-4-6-8-20)14-25(26)37(29(24)38)16-19-9-11-21(31)12-10-19/h3-12,14-15,24H,1,13,16-17H2,2H3,(H,33,39)/t24-/m0/s1
InChIKeyURMPUMUSQPBLQD-DEOSSOPVSA-N
XLogP4.91
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.08
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164874566
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164873802
tert-butyl N-[(3R)-7-(but-3-enylcarbamoyl)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609324
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 169274471
tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164873799
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(5-ethyltetrazol-2-yl)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164873754
3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2-difluoropropyl)-1,2,4-oxadiazole-5-carboxamide
CID 171573605
(3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 135139813
benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 135140632
3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide
CID 171573485
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 134608751
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(1-ethylpyrazol-4-yl)-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 169274286

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 176838414) is prop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is C=CCOC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(-c3nnc(C)c(-c4ccccc4)n3)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of prop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The InChIKey is URMPUMUSQPBLQD-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H25ClFN5O5S/c1-3-13-42-30(39)33-24-17-43(40,41)26-15-23(32)22(28-34-27(18(2)35-36-28)20-7-5-4-6-8-20)14-25(26)37(29(24)38)16-19-9-11-21(31)12-10-19/h3-12,14-15,24H,1,13,16-17H2,2H3,(H,33,39)/t24-/m0/s1.
What are the key properties of prop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
prop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 622.08 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(6-methyl-5-phenyl-1,2,4-triazin-3-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 176838414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).