(3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

C35H42FN5O7S — CID 177243311

IUPAC(3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCC(C)(C)c1noc(C23CCC(NC(=O)c4cc5c(cc4F)S(=O)(=O)C[C@H](N)C(=O)N5Cc4ccc(C5COCCO5)cc4)(CC2)CC3)n1
InChIInChI=1S/C35H42FN5O7S/c1-33(2,3)31-38-32(48-40-31)34-8-11-35(12-9-34,13-10-34)39-29(42)23-16-26-28(17-24(23)36)49(44,45)20-25(37)30(43)41(26)18-21-4-6-22(7-5-21)27-19-46-14-15-47-27/h4-7,16-17,25,27H,8-15,18-20,37H2,1-3H3,(H,39,42)/t25-,27?,34?,35?/m0/s1
InChIKeyTZECCTXNINUSCB-WYWYOIJUSA-N
MW695.81 g/mol
LogP4.02
Rot. Bonds6

About (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

(3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 177243311) has the molecular formula C35H42FN5O7S and a molecular weight of 695.81 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
PubChem CID177243311
Molecular FormulaC35H42FN5O7S
Molecular Weight695.81 g/mol
Exact Mass695.28
IUPAC Name(3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCC(C)(C)c1noc(C23CCC(NC(=O)c4cc5c(cc4F)S(=O)(=O)C[C@H](N)C(=O)N5Cc4ccc(C5COCCO5)cc4)(CC2)CC3)n1
InChIInChI=1S/C35H42FN5O7S/c1-33(2,3)31-38-32(48-40-31)34-8-11-35(12-9-34,13-10-34)39-29(42)23-16-26-28(17-24(23)36)49(44,45)20-25(37)30(43)41(26)18-21-4-6-22(7-5-21)27-19-46-14-15-47-27/h4-7,16-17,25,27H,8-15,18-20,37H2,1-3H3,(H,39,42)/t25-,27?,34?,35?/m0/s1
InChIKeyTZECCTXNINUSCB-WYWYOIJUSA-N
XLogP4.02
TPSA166.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.81
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 177243311) is (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is CC(C)(C)c1noc(C23CCC(NC(=O)c4cc5c(cc4F)S(=O)(=O)C[C@H](N)C(=O)N5Cc4ccc(C5COCCO5)cc4)(CC2)CC3)n1.
What is the InChIKey of (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The InChIKey is TZECCTXNINUSCB-WYWYOIJUSA-N. The full InChI is InChI=1S/C35H42FN5O7S/c1-33(2,3)31-38-32(48-40-31)34-8-11-35(12-9-34,13-10-34)39-29(42)23-16-26-28(17-24(23)36)49(44,45)20-25(37)30(43)41(26)18-21-4-6-22(7-5-21)27-19-46-14-15-47-27/h4-7,16-17,25,27H,8-15,18-20,37H2,1-3H3,(H,39,42)/t25-,27?,34?,35?/m0/s1.
What are the key properties of (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 695.81 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-5-[[4-(1,4-dioxan-2-yl)phenyl]methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 177243311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).