[1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid

C23H22ClFN4O5S — CID 175595979

IUPAC[1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(C[C@H]1CSc2cc(F)c(-c3noc(=O)[nH]3)cc2N(Cc2ccc(Cl)cc2)C1=O)NC(=O)O
InChIInChI=1S/C23H22ClFN4O5S/c1-23(2,27-21(31)32)9-13-11-35-18-8-16(25)15(19-26-22(33)34-28-19)7-17(18)29(20(13)30)10-12-3-5-14(24)6-4-12/h3-8,13,27H,9-11H2,1-2H3,(H,31,32)(H,26,28,33)/t13-/m0/s1
InChIKeyBKSKTBPMRJZPMP-ZDUSSCGKSA-N
MW520.97 g/mol
LogP4.51
Rot. Bonds6

About [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid

[1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175595979) has the molecular formula C23H22ClFN4O5S and a molecular weight of 520.97 g/mol. Its IUPAC name is [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
PubChem CID175595979
Molecular FormulaC23H22ClFN4O5S
Molecular Weight520.97 g/mol
Exact Mass520.10
IUPAC Name[1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(C[C@H]1CSc2cc(F)c(-c3noc(=O)[nH]3)cc2N(Cc2ccc(Cl)cc2)C1=O)NC(=O)O
InChIInChI=1S/C23H22ClFN4O5S/c1-23(2,27-21(31)32)9-13-11-35-18-8-16(25)15(19-26-22(33)34-28-19)7-17(18)29(20(13)30)10-12-3-5-14(24)6-4-12/h3-8,13,27H,9-11H2,1-2H3,(H,31,32)(H,26,28,33)/t13-/m0/s1
InChIKeyBKSKTBPMRJZPMP-ZDUSSCGKSA-N
XLogP4.51
TPSA128.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.97
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The IUPAC name of [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid (CID 175595979) is [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid is CC(C)(C[C@H]1CSc2cc(F)c(-c3noc(=O)[nH]3)cc2N(Cc2ccc(Cl)cc2)C1=O)NC(=O)O.
What is the InChIKey of [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is BKSKTBPMRJZPMP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22ClFN4O5S/c1-23(2,27-21(31)32)9-13-11-35-18-8-16(25)15(19-26-22(33)34-28-19)7-17(18)29(20(13)30)10-12-3-5-14(24)6-4-12/h3-8,13,27H,9-11H2,1-2H3,(H,31,32)(H,26,28,33)/t13-/m0/s1.
What are the key properties of [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
[1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 520.97 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175595979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).