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

C32H38FN5O6S — CID 177243308

IUPAC(3R)-3-amino-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCCc1noc(C23CCC(NC(=O)c4cc5c(cc4F)S(=O)(=O)C[C@H](N)C(=O)N5Cc4ccc(OC(C)C)cc4)(CC2)CC3)n1
InChIInChI=1S/C32H38FN5O6S/c1-4-27-35-30(44-37-27)31-9-12-32(13-10-31,14-11-31)36-28(39)22-15-25-26(16-23(22)33)45(41,42)18-24(34)29(40)38(25)17-20-5-7-21(8-6-20)43-19(2)3/h5-8,15-16,19,24H,4,9-14,17-18,34H2,1-3H3,(H,36,39)/t24-,31?,32?/m0/s1
InChIKeyODMHTMDSOCISAG-RMXAPTINSA-N
MW639.75 g/mol
LogP3.98
Rot. Bonds8

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

(3R)-3-amino-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 177243308) has the molecular formula C32H38FN5O6S and a molecular weight of 639.75 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-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-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
PubChem CID177243308
Molecular FormulaC32H38FN5O6S
Molecular Weight639.75 g/mol
Exact Mass639.25
IUPAC Name(3R)-3-amino-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCCc1noc(C23CCC(NC(=O)c4cc5c(cc4F)S(=O)(=O)C[C@H](N)C(=O)N5Cc4ccc(OC(C)C)cc4)(CC2)CC3)n1
InChIInChI=1S/C32H38FN5O6S/c1-4-27-35-30(44-37-27)31-9-12-32(13-10-31,14-11-31)36-28(39)22-15-25-26(16-23(22)33)45(41,42)18-24(34)29(40)38(25)17-20-5-7-21(8-6-20)43-19(2)3/h5-8,15-16,19,24H,4,9-14,17-18,34H2,1-3H3,(H,36,39)/t24-,31?,32?/m0/s1
InChIKeyODMHTMDSOCISAG-RMXAPTINSA-N
XLogP3.98
TPSA157.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.75
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-amino-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-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-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-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-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 177243308) is (3R)-3-amino-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-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-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-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-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is CCc1noc(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-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The InChIKey is ODMHTMDSOCISAG-RMXAPTINSA-N. The full InChI is InChI=1S/C32H38FN5O6S/c1-4-27-35-30(44-37-27)31-9-12-32(13-10-31,14-11-31)36-28(39)22-15-25-26(16-23(22)33)45(41,42)18-24(34)29(40)38(25)17-20-5-7-21(8-6-20)43-19(2)3/h5-8,15-16,19,24H,4,9-14,17-18,34H2,1-3H3,(H,36,39)/t24-,31?,32?/m0/s1.
What are the key properties of (3R)-3-amino-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 639.75 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 177243308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).