2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one

C24H22FN3OS — CID 172627223

IUPAC2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
SMILESCCC/C=C/CN1C(=O)c2ccccc2Sc2cc(Nc3cc(F)ccn3)ccc21
InChIInChI=1S/C24H22FN3OS/c1-2-3-4-7-14-28-20-11-10-18(27-23-15-17(25)12-13-26-23)16-22(20)30-21-9-6-5-8-19(21)24(28)29/h4-13,15-16H,2-3,14H2,1H3,(H,26,27)/b7-4+
InChIKeyGBEWJNFXLFMIBJ-QPJJXVBHSA-N
MW419.53 g/mol
LogP6.43
Rot. Bonds6

About 2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one

2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 172627223) has the molecular formula C24H22FN3OS and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
PubChem CID172627223
Molecular FormulaC24H22FN3OS
Molecular Weight419.53 g/mol
Exact Mass419.15
IUPAC Name2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
SMILESCCC/C=C/CN1C(=O)c2ccccc2Sc2cc(Nc3cc(F)ccn3)ccc21
InChIInChI=1S/C24H22FN3OS/c1-2-3-4-7-14-28-20-11-10-18(27-23-15-17(25)12-13-26-23)16-22(20)30-21-9-6-5-8-19(21)24(28)29/h4-13,15-16H,2-3,14H2,1H3,(H,26,27)/b7-4+
InChIKeyGBEWJNFXLFMIBJ-QPJJXVBHSA-N
XLogP6.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one
CID 172627259
2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
CID 172627396
5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one
CID 172627526
N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide
CID 172627434
5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one
CID 172627394
3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 53095106
2-[(4-fluorophenyl)methylamino]-5-(2-methoxyethyl)benzo[b][1,4]benzothiazepin-6-one
CID 172627302
4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile
CID 172627464
1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea
CID 46361269
2-(benzenesulfonamido)-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)acetamide
CID 53095095
1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627230
N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide
CID 95056166

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one (CID 172627223) is 2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one is CCC/C=C/CN1C(=O)c2ccccc2Sc2cc(Nc3cc(F)ccn3)ccc21.
What is the InChIKey of 2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is GBEWJNFXLFMIBJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H22FN3OS/c1-2-3-4-7-14-28-20-11-10-18(27-23-15-17(25)12-13-26-23)16-22(20)30-21-9-6-5-8-19(21)24(28)29/h4-13,15-16H,2-3,14H2,1H3,(H,26,27)/b7-4+.
What are the key properties of 2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one?
2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 419.53 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 172627223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).