6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

C22H17FN2O2S — CID 58872320

IUPAC6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCON(C)C(=O)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C22H17FN2O2S/c1-25(27-2)22(26)15-10-11-20-18(13-15)24-21(14-6-5-7-16(23)12-14)17-8-3-4-9-19(17)28-20/h3-13H,1-2H3
InChIKeyGZVAVWLXQUDEDU-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.09
Rot. Bonds3

About 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872320) has the molecular formula C22H17FN2O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872320
Molecular FormulaC22H17FN2O2S
Molecular Weight392.46 g/mol
Exact Mass392.10
IUPAC Name6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCON(C)C(=O)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C22H17FN2O2S/c1-25(27-2)22(26)15-10-11-20-18(13-15)24-21(14-6-5-7-16(23)12-14)17-8-3-4-9-19(17)28-20/h3-13H,1-2H3
InChIKeyGZVAVWLXQUDEDU-UHFFFAOYSA-N
XLogP5.09
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-butyl-11-(3-chloro-4-fluorophenyl)-
CID 42596959
N-(3-ethoxypropyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 9550406
11-ethyl-N-(3-methoxypropyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 9551193
N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348
N,11-Dipropyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990349
N-[3-(Diethylamino)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990528
N-(4-Methylcyclohexyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990543
N-Benzyl-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990544
N,2,11-trimethyldibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 15990577
(2,11-Dimethyldibenzo[b,f][1,4]thiazepin-8-yl)(piperidino)methanone
CID 15990311
10-Ethyl-13-methyl-N-(4-methylcyclohexyl)-2-thia-9-azatricyclo[9.4.0.0^(3,8)]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxamide
CID 15990313
11-Ethyl-2-methyl-N-(2-phenylpropyl)dibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990344

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872320) is 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is CON(C)C(=O)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2.
What is the InChIKey of 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is GZVAVWLXQUDEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2S/c1-25(27-2)22(26)15-10-11-20-18(13-15)24-21(14-6-5-7-16(23)12-14)17-8-3-4-9-19(17)28-20/h3-13H,1-2H3.
What are the key properties of 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).