tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen

C21H34FN4O5PS — CID 164874298

IUPACtert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen
SMILESCC(C)(C)OC(=O)N[C@H]1CS(=O)c2cc(F)c(-c3nnc(C(C)(C)C)o3)cc2NC1=O.CP.[H][H].[H][H]
InChIInChI=1S/C20H25FN4O5S.CH5P.2H2/c1-19(2,3)17-25-24-16(29-17)10-7-12-14(8-11(10)21)31(28)9-13(15(26)22-12)23-18(27)30-20(4,5)6;1-2;;/h7-8,13H,9H2,1-6H3,(H,22,26)(H,23,27);2H2,1H3;2*1H/t13-,31?;;;/m0.../s1
InChIKeyKRZQNCRMPSEFJC-SBOZBDRQSA-N
MW504.57 g/mol
LogP4.11
Rot. Bonds2

About tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen

tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen (PubChem CID 164874298) has the molecular formula C21H34FN4O5PS and a molecular weight of 504.57 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen
PubChem CID164874298
Molecular FormulaC21H34FN4O5PS
Molecular Weight504.57 g/mol
Exact Mass504.20
IUPAC Nametert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen
SMILESCC(C)(C)OC(=O)N[C@H]1CS(=O)c2cc(F)c(-c3nnc(C(C)(C)C)o3)cc2NC1=O.CP.[H][H].[H][H]
InChIInChI=1S/C20H25FN4O5S.CH5P.2H2/c1-19(2,3)17-25-24-16(29-17)10-7-12-14(8-11(10)21)31(28)9-13(15(26)22-12)23-18(27)30-20(4,5)6;1-2;;/h7-8,13H,9H2,1-6H3,(H,22,26)(H,23,27);2H2,1H3;2*1H/t13-,31?;;;/m0.../s1
InChIKeyKRZQNCRMPSEFJC-SBOZBDRQSA-N
XLogP4.11
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen with MolForge

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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)-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 164873822
tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873812
tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen
CID 164874167
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-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 170786053
tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate
CID 169274367
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-(9-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)carbamate
CID 67076732
(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-(7-chloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
CID 54520306
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-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen?
The IUPAC name of tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen (CID 164874298) is tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen?
The canonical SMILES for tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen is CC(C)(C)OC(=O)N[C@H]1CS(=O)c2cc(F)c(-c3nnc(C(C)(C)C)o3)cc2NC1=O.CP.[H][H].[H][H].
What is the InChIKey of tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen?
The InChIKey is KRZQNCRMPSEFJC-SBOZBDRQSA-N. The full InChI is InChI=1S/C20H25FN4O5S.CH5P.2H2/c1-19(2,3)17-25-24-16(29-17)10-7-12-14(8-11(10)21)31(28)9-13(15(26)22-12)23-18(27)30-20(4,5)6;1-2;;/h7-8,13H,9H2,1-6H3,(H,22,26)(H,23,27);2H2,1H3;2*1H/t13-,31?;;;/m0.../s1.
What are the key properties of tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen?
tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen has a molecular weight of 504.57 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,4-dioxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-3-yl]carbamate;methylphosphane;molecular hydrogen is sourced from PubChem (CID 164874298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).