7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine

C29H22FNOS — CID 11518077

IUPAC7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
SMILESCc1ccc2c(c1)SC(c1ccc(F)cc1)C1C(=N2)c2ccccc2OC1c1ccccc1
InChIInChI=1S/C29H22FNOS/c1-18-11-16-23-25(17-18)33-29(20-12-14-21(30)15-13-20)26-27(31-23)22-9-5-6-10-24(22)32-28(26)19-7-3-2-4-8-19/h2-17,26,28-29H,1H3
InChIKeySLWCUONRSDRYOC-UHFFFAOYSA-N
MW451.57 g/mol
LogP7.85
Rot. Bonds2

About 7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine

7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine (PubChem CID 11518077) has the molecular formula C29H22FNOS and a molecular weight of 451.57 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine.

Molecular Properties

Compound Name7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
PubChem CID11518077
Molecular FormulaC29H22FNOS
Molecular Weight451.57 g/mol
Exact Mass451.14
IUPAC Name7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
SMILESCc1ccc2c(c1)SC(c1ccc(F)cc1)C1C(=N2)c2ccccc2OC1c1ccccc1
InChIInChI=1S/C29H22FNOS/c1-18-11-16-23-25(17-18)33-29(20-12-14-21(30)15-13-20)26-27(31-23)22-9-5-6-10-24(22)32-28(26)19-7-3-2-4-8-19/h2-17,26,28-29H,1H3
InChIKeySLWCUONRSDRYOC-UHFFFAOYSA-N
XLogP7.85
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine with MolForge

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Related Compounds

10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 10816745
(6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 1216308
(6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 6976380
11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71457528
7-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 2728655
6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine
CID 143446684
(6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 7201177
8-methyl-6-phenyl-6H-benzo[c]chromene
CID 90278645
6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene
CID 102414179
(6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
CID 1211980
6-chloro-3-methylbenzo[b][1,4]benzothiazepine
CID 70320004
(11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 7201232

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The IUPAC name of 7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine (CID 11518077) is 7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine.
What is the SMILES notation for 7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The canonical SMILES for 7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine is Cc1ccc2c(c1)SC(c1ccc(F)cc1)C1C(=N2)c2ccccc2OC1c1ccccc1.
What is the InChIKey of 7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The InChIKey is SLWCUONRSDRYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FNOS/c1-18-11-16-23-25(17-18)33-29(20-12-14-21(30)15-13-20)26-27(31-23)22-9-5-6-10-24(22)32-28(26)19-7-3-2-4-8-19/h2-17,26,28-29H,1H3.
What are the key properties of 7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine has a molecular weight of 451.57 g/mol, XLogP of 7.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine is sourced from PubChem (CID 11518077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).