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

C31H36FN5O7S — CID 177243300

IUPAC(3R)-3-amino-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(c6nc(CO)no6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C31H36FN5O7S/c1-18(2)43-20-5-3-19(4-6-20)15-37-24-13-21(22(32)14-25(24)45(41,42)17-23(33)28(37)40)27(39)35-31-10-7-30(8-11-31,9-12-31)29-34-26(16-38)36-44-29/h3-6,13-14,18,23,38H,7-12,15-17,33H2,1-2H3,(H,35,39)/t23-,30?,31?/m0/s1
InChIKeyDXQJIRDFSQDHDB-JDMXSTDNSA-N
MW641.72 g/mol
LogP2.91
Rot. Bonds8

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

(3R)-3-amino-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 177243300) has the molecular formula C31H36FN5O7S and a molecular weight of 641.72 g/mol. Its IUPAC name is (3R)-3-amino-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
PubChem CID177243300
Molecular FormulaC31H36FN5O7S
Molecular Weight641.72 g/mol
Exact Mass641.23
IUPAC Name(3R)-3-amino-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(c6nc(CO)no6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C31H36FN5O7S/c1-18(2)43-20-5-3-19(4-6-20)15-37-24-13-21(22(32)14-25(24)45(41,42)17-23(33)28(37)40)27(39)35-31-10-7-30(8-11-31,9-12-31)29-34-26(16-38)36-44-29/h3-6,13-14,18,23,38H,7-12,15-17,33H2,1-2H3,(H,35,39)/t23-,30?,31?/m0/s1
InChIKeyDXQJIRDFSQDHDB-JDMXSTDNSA-N
XLogP2.91
TPSA177.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.72
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-amino-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-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-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 177243300) is (3R)-3-amino-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is CC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(c6nc(CO)no6)(CC4)CC5)cc32)cc1.
What is the InChIKey of (3R)-3-amino-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The InChIKey is DXQJIRDFSQDHDB-JDMXSTDNSA-N. The full InChI is InChI=1S/C31H36FN5O7S/c1-18(2)43-20-5-3-19(4-6-20)15-37-24-13-21(22(32)14-25(24)45(41,42)17-23(33)28(37)40)27(39)35-31-10-7-30(8-11-31,9-12-31)29-34-26(16-38)36-44-29/h3-6,13-14,18,23,38H,7-12,15-17,33H2,1-2H3,(H,35,39)/t23-,30?,31?/m0/s1.
What are the key properties of (3R)-3-amino-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 641.72 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-8-fluoro-N-[4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 177243300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).