(3R)-3-amino-8-fluoro-N-[4-[3-(methoxymethyl)-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

C32H38FN5O7S — CID 177243295

IUPAC(3R)-3-amino-8-fluoro-N-[4-[3-(methoxymethyl)-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
SMILESCOCc1noc(C23CCC(NC(=O)c4cc5c(cc4F)S(=O)(=O)C[C@H](N)C(=O)N5Cc4ccc(OC(C)C)cc4)(CC2)CC3)n1
InChIInChI=1S/C32H38FN5O7S/c1-19(2)44-21-6-4-20(5-7-21)16-38-25-14-22(23(33)15-26(25)46(41,42)18-24(34)29(38)40)28(39)36-32-11-8-31(9-12-32,10-13-32)30-35-27(17-43-3)37-45-30/h4-7,14-15,19,24H,8-13,16-18,34H2,1-3H3,(H,36,39)/t24-,31?,32?/m0/s1
InChIKeyAHZDIXQZPHHHSB-RMXAPTINSA-N
MW655.75 g/mol
LogP3.56
Rot. Bonds9

About (3R)-3-amino-8-fluoro-N-[4-[3-(methoxymethyl)-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-(methoxymethyl)-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 177243295) has the molecular formula C32H38FN5O7S and a molecular weight of 655.75 g/mol. Its IUPAC name is (3R)-3-amino-8-fluoro-N-[4-[3-(methoxymethyl)-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-(methoxymethyl)-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 CID177243295
Molecular FormulaC32H38FN5O7S
Molecular Weight655.75 g/mol
Exact Mass655.25
IUPAC Name(3R)-3-amino-8-fluoro-N-[4-[3-(methoxymethyl)-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
SMILESCOCc1noc(C23CCC(NC(=O)c4cc5c(cc4F)S(=O)(=O)C[C@H](N)C(=O)N5Cc4ccc(OC(C)C)cc4)(CC2)CC3)n1
InChIInChI=1S/C32H38FN5O7S/c1-19(2)44-21-6-4-20(5-7-21)16-38-25-14-22(23(33)15-26(25)46(41,42)18-24(34)29(38)40)28(39)36-32-11-8-31(9-12-32,10-13-32)30-35-27(17-43-3)37-45-30/h4-7,14-15,19,24H,8-13,16-18,34H2,1-3H3,(H,36,39)/t24-,31?,32?/m0/s1
InChIKeyAHZDIXQZPHHHSB-RMXAPTINSA-N
XLogP3.56
TPSA166.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.75
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-amino-8-fluoro-N-[4-[3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-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 177243295) is (3R)-3-amino-8-fluoro-N-[4-[3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-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 COCc1noc(C23CCC(NC(=O)c4cc5c(cc4F)S(=O)(=O)C[C@H](N)C(=O)N5Cc4ccc(OC(C)C)cc4)(CC2)CC3)n1.
What is the InChIKey of (3R)-3-amino-8-fluoro-N-[4-[3-(methoxymethyl)-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 AHZDIXQZPHHHSB-RMXAPTINSA-N. The full InChI is InChI=1S/C32H38FN5O7S/c1-19(2)44-21-6-4-20(5-7-21)16-38-25-14-22(23(33)15-26(25)46(41,42)18-24(34)29(38)40)28(39)36-32-11-8-31(9-12-32,10-13-32)30-35-27(17-43-3)37-45-30/h4-7,14-15,19,24H,8-13,16-18,34H2,1-3H3,(H,36,39)/t24-,31?,32?/m0/s1.
What are the key properties of (3R)-3-amino-8-fluoro-N-[4-[3-(methoxymethyl)-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-(methoxymethyl)-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 655.75 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 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-(methoxymethyl)-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 177243295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).