(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

C24H28FN3O6S — CID 134608838

IUPAC(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
SMILESCOc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NCC4CCOCC4)cc32)cc1
InChIInChI=1S/C24H28FN3O6S/c1-33-17-4-2-16(3-5-17)13-28-21-10-18(23(29)27-12-15-6-8-34-9-7-15)19(25)11-22(21)35(31,32)14-20(26)24(28)30/h2-5,10-11,15,20H,6-9,12-14,26H2,1H3,(H,27,29)/t20-/m0/s1
InChIKeyDHTVTVLWKHFMAK-FQEVSTJZSA-N
MW505.57 g/mol
LogP1.64
Rot. Bonds6

About (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

(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 (PubChem CID 134608838) has the molecular formula C24H28FN3O6S and a molecular weight of 505.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134608838
Molecular FormulaC24H28FN3O6S
Molecular Weight505.57 g/mol
Exact Mass505.17
IUPAC Name(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
SMILESCOc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NCC4CCOCC4)cc32)cc1
InChIInChI=1S/C24H28FN3O6S/c1-33-17-4-2-16(3-5-17)13-28-21-10-18(23(29)27-12-15-6-8-34-9-7-15)19(25)11-22(21)35(31,32)14-20(26)24(28)30/h2-5,10-11,15,20H,6-9,12-14,26H2,1H3,(H,27,29)/t20-/m0/s1
InChIKeyDHTVTVLWKHFMAK-FQEVSTJZSA-N
XLogP1.64
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NCC4CCOCC4)cc32)cc1.
What is the InChIKey of (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?
The InChIKey is DHTVTVLWKHFMAK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28FN3O6S/c1-33-17-4-2-16(3-5-17)13-28-21-10-18(23(29)27-12-15-6-8-34-9-7-15)19(25)11-22(21)35(31,32)14-20(26)24(28)30/h2-5,10-11,15,20H,6-9,12-14,26H2,1H3,(H,27,29)/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 505.57 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134608838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).