3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

C26H23ClFN3O4S — CID 137357972

IUPAC3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESNC1CS(=O)(=O)c2cc(F)c(C(=O)N[C@H]3C[C@@H]3c3ccccc3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H23ClFN3O4S/c27-17-8-6-15(7-9-17)13-31-23-11-19(20(28)12-24(23)36(34,35)14-21(29)26(31)33)25(32)30-22-10-18(22)16-4-2-1-3-5-16/h1-9,11-12,18,21-22H,10,13-14,29H2,(H,30,32)/t18-,21?,22+/m1/s1
InChIKeyVZAMEJDWNKQINX-BYHNSMNUSA-N
MW528.01 g/mol
LogP3.41
Rot. Bonds5

About 3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 137357972) has the molecular formula C26H23ClFN3O4S and a molecular weight of 528.01 g/mol. Its IUPAC name is 3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
PubChem CID137357972
Molecular FormulaC26H23ClFN3O4S
Molecular Weight528.01 g/mol
Exact Mass527.11
IUPAC Name3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESNC1CS(=O)(=O)c2cc(F)c(C(=O)N[C@H]3C[C@@H]3c3ccccc3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H23ClFN3O4S/c27-17-8-6-15(7-9-17)13-31-23-11-19(20(28)12-24(23)36(34,35)14-21(29)26(31)33)25(32)30-22-10-18(22)16-4-2-1-3-5-16/h1-9,11-12,18,21-22H,10,13-14,29H2,(H,30,32)/t18-,21?,22+/m1/s1
InChIKeyVZAMEJDWNKQINX-BYHNSMNUSA-N
XLogP3.41
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide with MolForge

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Related Compounds

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 134608751
(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride
CID 134609055
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 157087502
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride
CID 159104305
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 148709114
(3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 135139813
(3R)-3-amino-8-fluoro-5-[(4-methoxyphenyl)methyl]-N-(oxan-4-ylmethyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 134608838
(3R)-3-amino-N-[4-(azetidine-1-carbonyl)-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 177243376
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(4-ethyltriazol-1-yl)-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 164874522
3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2-difluoropropyl)-1,2,4-oxadiazole-5-carboxamide
CID 171573605
tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134608798
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609127

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The IUPAC name of 3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 137357972) is 3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for 3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The canonical SMILES for 3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is NC1CS(=O)(=O)c2cc(F)c(C(=O)N[C@H]3C[C@@H]3c3ccccc3)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The InChIKey is VZAMEJDWNKQINX-BYHNSMNUSA-N. The full InChI is InChI=1S/C26H23ClFN3O4S/c27-17-8-6-15(7-9-17)13-31-23-11-19(20(28)12-24(23)36(34,35)14-21(29)26(31)33)25(32)30-22-10-18(22)16-4-2-1-3-5-16/h1-9,11-12,18,21-22H,10,13-14,29H2,(H,30,32)/t18-,21?,22+/m1/s1.
What are the key properties of 3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 528.01 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 137357972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).