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

C31H34FN5O7S — CID 177243323

IUPAC(3R)-3-amino-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESN[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)NC34CCC(c5ncno5)(CC3)CC4)cc2N(Cc2ccc([C@@H]3COCCO3)cc2)C1=O
InChIInChI=1S/C31H34FN5O7S/c32-22-14-26-24(13-21(22)27(38)36-31-8-5-30(6-9-31,7-10-31)29-34-18-35-44-29)37(28(39)23(33)17-45(26,40)41)15-19-1-3-20(4-2-19)25-16-42-11-12-43-25/h1-4,13-14,18,23,25H,5-12,15-17,33H2,(H,36,38)/t23-,25-,30?,31?/m0/s1
InChIKeyZXVROFCIEGNIKS-GVJXGCAFSA-N
MW639.71 g/mol
LogP2.72
Rot. Bonds6

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

(3R)-3-amino-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 177243323) has the molecular formula C31H34FN5O7S and a molecular weight of 639.71 g/mol. Its IUPAC name is (3R)-3-amino-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
PubChem CID177243323
Molecular FormulaC31H34FN5O7S
Molecular Weight639.71 g/mol
Exact Mass639.22
IUPAC Name(3R)-3-amino-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESN[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)NC34CCC(c5ncno5)(CC3)CC4)cc2N(Cc2ccc([C@@H]3COCCO3)cc2)C1=O
InChIInChI=1S/C31H34FN5O7S/c32-22-14-26-24(13-21(22)27(38)36-31-8-5-30(6-9-31,7-10-31)29-34-18-35-44-29)37(28(39)23(33)17-45(26,40)41)15-19-1-3-20(4-2-19)25-16-42-11-12-43-25/h1-4,13-14,18,23,25H,5-12,15-17,33H2,(H,36,38)/t23-,25-,30?,31?/m0/s1
InChIKeyZXVROFCIEGNIKS-GVJXGCAFSA-N
XLogP2.72
TPSA166.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.71
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-amino-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-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-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 177243323) is (3R)-3-amino-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)NC34CCC(c5ncno5)(CC3)CC4)cc2N(Cc2ccc([C@@H]3COCCO3)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The InChIKey is ZXVROFCIEGNIKS-GVJXGCAFSA-N. The full InChI is InChI=1S/C31H34FN5O7S/c32-22-14-26-24(13-21(22)27(38)36-31-8-5-30(6-9-31,7-10-31)29-34-18-35-44-29)37(28(39)23(33)17-45(26,40)41)15-19-1-3-20(4-2-19)25-16-42-11-12-43-25/h1-4,13-14,18,23,25H,5-12,15-17,33H2,(H,36,38)/t23-,25-,30?,31?/m0/s1.
What are the key properties of (3R)-3-amino-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 639.71 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[[4-[(2R)-1,4-dioxan-2-yl]phenyl]methyl]-8-fluoro-N-[4-(1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 177243323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).