(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

C20H19ClFN5O3S — CID 164874522

IUPAC(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
SMILESCCc1cn(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C20H19ClFN5O3S/c1-2-14-10-27(25-24-14)17-8-18-19(7-15(17)22)31(29,30)11-16(23)20(28)26(18)9-12-3-5-13(21)6-4-12/h3-8,10,16H,2,9,11,23H2,1H3/t16-/m0/s1
InChIKeyIBMOGOYPFQZWOW-INIZCTEOSA-N
MW463.92 g/mol
LogP2.27
Rot. Bonds4

About (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

(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 (PubChem CID 164874522) has the molecular formula C20H19ClFN5O3S and a molecular weight of 463.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164874522
Molecular FormulaC20H19ClFN5O3S
Molecular Weight463.92 g/mol
Exact Mass463.09
IUPAC Name(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
SMILESCCc1cn(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C20H19ClFN5O3S/c1-2-14-10-27(25-24-14)17-8-18-19(7-15(17)22)31(29,30)11-16(23)20(28)26(18)9-12-3-5-13(21)6-4-12/h3-8,10,16H,2,9,11,23H2,1H3/t16-/m0/s1
InChIKeyIBMOGOYPFQZWOW-INIZCTEOSA-N
XLogP2.27
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(5-ethyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 169274385
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(1-ethylpyrazol-4-yl)-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 169274286
3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 175669590
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one
CID 164874038
(3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 176838463
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 169274471
(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-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one
CID 164874579
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171573608
(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]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171774076
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cn(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)nn1.
What is the InChIKey of (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?
The InChIKey is IBMOGOYPFQZWOW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19ClFN5O3S/c1-2-14-10-27(25-24-14)17-8-18-19(7-15(17)22)31(29,30)11-16(23)20(28)26(18)9-12-3-5-13(21)6-4-12/h3-8,10,16H,2,9,11,23H2,1H3/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.92 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164874522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).