(3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

C22H23F2N3O5S — CID 134608730

IUPAC(3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCOc1cccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3ccc(C(=O)NC4CC(F)(F)C4)cc32)c1
InChIInChI=1S/C22H23F2N3O5S/c1-32-16-4-2-3-13(7-16)11-27-18-8-14(20(28)26-15-9-22(23,24)10-15)5-6-19(18)33(30,31)12-17(25)21(27)29/h2-8,15,17H,9-12,25H2,1H3,(H,26,28)/t17-/m0/s1
InChIKeyJMJVHMRADZXVBQ-KRWDZBQOSA-N
MW479.51 g/mol
LogP1.87
Rot. Bonds5

About (3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

(3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 134608730) has the molecular formula C22H23F2N3O5S and a molecular weight of 479.51 g/mol. Its IUPAC name is (3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
PubChem CID134608730
Molecular FormulaC22H23F2N3O5S
Molecular Weight479.51 g/mol
Exact Mass479.13
IUPAC Name(3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCOc1cccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3ccc(C(=O)NC4CC(F)(F)C4)cc32)c1
InChIInChI=1S/C22H23F2N3O5S/c1-32-16-4-2-3-13(7-16)11-27-18-8-14(20(28)26-15-9-22(23,24)10-15)5-6-19(18)33(30,31)12-17(25)21(27)29/h2-8,15,17H,9-12,25H2,1H3,(H,26,28)/t17-/m0/s1
InChIKeyJMJVHMRADZXVBQ-KRWDZBQOSA-N
XLogP1.87
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 134609179
tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609255
(3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride
CID 134609261
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 137357990
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(1R)-1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 134608734
(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
benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 135140632
(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-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
3-amino-N-(3,3-difluorocyclobutyl)-4-methoxybenzamide
CID 171933111
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-1,1-dioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 146862817
3-amino-1-[(3-methoxyphenyl)methyl]-3H-indol-2-one
CID 43254974

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 134608730) is (3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is COc1cccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3ccc(C(=O)NC4CC(F)(F)C4)cc32)c1.
What is the InChIKey of (3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The InChIKey is JMJVHMRADZXVBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23F2N3O5S/c1-32-16-4-2-3-13(7-16)11-27-18-8-14(20(28)26-15-9-22(23,24)10-15)5-6-19(18)33(30,31)12-17(25)21(27)29/h2-8,15,17H,9-12,25H2,1H3,(H,26,28)/t17-/m0/s1.
What are the key properties of (3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 479.51 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 134608730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).