6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide

C22H18FN2O2S+ — CID 143446595

IUPAC6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide
SMILESCON(C)C(=O)c1ccc2c(c1)[NH+]=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/p+1
InChIKeyGZVAVWLXQUDEDU-UHFFFAOYSA-O
MW393.46 g/mol
LogP3.17
Rot. Bonds3

About 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide

6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide (PubChem CID 143446595) has the molecular formula C22H18FN2O2S+ and a molecular weight of 393.46 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide
PubChem CID143446595
Molecular FormulaC22H18FN2O2S+
Molecular Weight393.46 g/mol
Exact Mass393.11
IUPAC Name6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide
SMILESCON(C)C(=O)c1ccc2c(c1)[NH+]=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/p+1
InChIKeyGZVAVWLXQUDEDU-UHFFFAOYSA-O
XLogP3.17
TPSA43.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dibenzothiazepine, 12e
CID 16049170
Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-butyl-11-(3-chloro-4-fluorophenyl)-
CID 42596959
Dibenzothiazepine, 12g
CID 42617996
N-[3-(4-Methyl-1-piperazinyl)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6619376
N-(3-isopropoxypropyl)-6-propyl-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 9550150
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-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
N-(4-Methylcyclohexyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990543

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide?
The IUPAC name of 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide (CID 143446595) is 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide.
What is the SMILES notation for 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide?
The canonical SMILES for 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide is CON(C)C(=O)c1ccc2c(c1)[NH+]=C(c1cccc(F)c1)c1ccccc1S2.
What is the InChIKey of 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide?
The InChIKey is GZVAVWLXQUDEDU-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide?
6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide has a molecular weight of 393.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide is sourced from PubChem (CID 143446595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).