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

C22H24ClFN4O4S — CID 175596050

IUPAC[1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(hydrazinecarbonyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(C[C@H]1CSc2cc(F)c(C(=O)NN)cc2N(Cc2ccc(Cl)cc2)C1=O)NC(=O)O
InChIInChI=1S/C22H24ClFN4O4S/c1-22(2,26-21(31)32)9-13-11-33-18-8-16(24)15(19(29)27-25)7-17(18)28(20(13)30)10-12-3-5-14(23)6-4-12/h3-8,13,26H,9-11,25H2,1-2H3,(H,27,29)(H,31,32)/t13-/m0/s1
InChIKeyXIFJKSKWDGZJEQ-ZDUSSCGKSA-N
MW494.98 g/mol
LogP3.77
Rot. Bonds6

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

[1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(hydrazinecarbonyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175596050) has the molecular formula C22H24ClFN4O4S and a molecular weight of 494.98 g/mol. Its IUPAC name is [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(hydrazinecarbonyl)-4-oxo-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-7-(hydrazinecarbonyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
PubChem CID175596050
Molecular FormulaC22H24ClFN4O4S
Molecular Weight494.98 g/mol
Exact Mass494.12
IUPAC Name[1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(hydrazinecarbonyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(C[C@H]1CSc2cc(F)c(C(=O)NN)cc2N(Cc2ccc(Cl)cc2)C1=O)NC(=O)O
InChIInChI=1S/C22H24ClFN4O4S/c1-22(2,26-21(31)32)9-13-11-33-18-8-16(24)15(19(29)27-25)7-17(18)28(20(13)30)10-12-3-5-14(23)6-4-12/h3-8,13,26H,9-11,25H2,1-2H3,(H,27,29)(H,31,32)/t13-/m0/s1
InChIKeyXIFJKSKWDGZJEQ-ZDUSSCGKSA-N
XLogP3.77
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(hydrazinecarbonyl)-4-oxo-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-7-(hydrazinecarbonyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid (CID 175596050) is [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(hydrazinecarbonyl)-4-oxo-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-7-(hydrazinecarbonyl)-4-oxo-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-7-(hydrazinecarbonyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid is CC(C)(C[C@H]1CSc2cc(F)c(C(=O)NN)cc2N(Cc2ccc(Cl)cc2)C1=O)NC(=O)O.
What is the InChIKey of [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(hydrazinecarbonyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is XIFJKSKWDGZJEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24ClFN4O4S/c1-22(2,26-21(31)32)9-13-11-33-18-8-16(24)15(19(29)27-25)7-17(18)28(20(13)30)10-12-3-5-14(23)6-4-12/h3-8,13,26H,9-11,25H2,1-2H3,(H,27,29)(H,31,32)/t13-/m0/s1.
What are the key properties of [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(hydrazinecarbonyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid?
[1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(hydrazinecarbonyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 494.98 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(hydrazinecarbonyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175596050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).