5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C27H18ClFN2O3S — CID 4582960

IUPAC5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C27H18ClFN2O3S/c28-19-6-3-5-17(13-19)16-31-23-14-18(26(32)30-21-8-4-7-20(29)15-21)11-12-25(23)35(34)24-10-2-1-9-22(24)27(31)33/h1-15H,16H2,(H,30,32)
InChIKeyHQKWGWRZDAKXSQ-UHFFFAOYSA-N
MW504.97 g/mol
LogP6.06
Rot. Bonds4

About 5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4582960) has the molecular formula C27H18ClFN2O3S and a molecular weight of 504.97 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4582960
Molecular FormulaC27H18ClFN2O3S
Molecular Weight504.97 g/mol
Exact Mass504.07
IUPAC Name5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C27H18ClFN2O3S/c28-19-6-3-5-17(13-19)16-31-23-14-18(26(32)30-21-8-4-7-20(29)15-21)11-12-25(23)35(34)24-10-2-1-9-22(24)27(31)33/h1-15H,16H2,(H,30,32)
InChIKeyHQKWGWRZDAKXSQ-UHFFFAOYSA-N
XLogP6.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(11R)-5-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697258
(11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697142
(11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697247
N-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 90297855
(11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486661
5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3512872
(11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98227832
5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3496922
N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860952
(11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98227755
(11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486686
5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3496660

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 4582960) is 5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(Nc1cccc(F)c1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is HQKWGWRZDAKXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN2O3S/c28-19-6-3-5-17(13-19)16-31-23-14-18(26(32)30-21-8-4-7-20(29)15-21)11-12-25(23)35(34)24-10-2-1-9-22(24)27(31)33/h1-15H,16H2,(H,30,32).
What are the key properties of 5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 504.97 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-N-(3-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4582960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).