(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C22H20ClFN2O4S — CID 148709114

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESC#CCCCC(=O)c1cc2c(cc1F)S(=O)(=O)C[C@H](N)C(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClFN2O4S/c1-2-3-4-5-20(27)16-10-19-21(11-17(16)24)31(29,30)13-18(25)22(28)26(19)12-14-6-8-15(23)9-7-14/h1,6-11,18H,3-5,12-13,25H2/t18-/m0/s1
InChIKeyNWWKEWAMJSMOLV-SFHVURJKSA-N
MW462.93 g/mol
LogP3.11
Rot. Bonds6

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 148709114) has the molecular formula C22H20ClFN2O4S and a molecular weight of 462.93 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID148709114
Molecular FormulaC22H20ClFN2O4S
Molecular Weight462.93 g/mol
Exact Mass462.08
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESC#CCCCC(=O)c1cc2c(cc1F)S(=O)(=O)C[C@H](N)C(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClFN2O4S/c1-2-3-4-5-20(27)16-10-19-21(11-17(16)24)31(29,30)13-18(25)22(28)26(19)12-14-6-8-15(23)9-7-14/h1,6-11,18H,3-5,12-13,25H2/t18-/m0/s1
InChIKeyNWWKEWAMJSMOLV-SFHVURJKSA-N
XLogP3.11
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (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) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is C#CCCCC(=O)c1cc2c(cc1F)S(=O)(=O)C[C@H](N)C(=O)N2Cc1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is NWWKEWAMJSMOLV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20ClFN2O4S/c1-2-3-4-5-20(27)16-10-19-21(11-17(16)24)31(29,30)13-18(25)22(28)26(19)12-14-6-8-15(23)9-7-14/h1,6-11,18H,3-5,12-13,25H2/t18-/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 462.93 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 148709114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).