(6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine

C23H18FNOS — CID 1216308

IUPAC(6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
SMILESCc1ccc([C@H]2Sc3ccccc3N=C3c4cc(F)ccc4OC[C@H]32)cc1
InChIInChI=1S/C23H18FNOS/c1-14-6-8-15(9-7-14)23-18-13-26-20-11-10-16(24)12-17(20)22(18)25-19-4-2-3-5-21(19)27-23/h2-12,18,23H,13H2,1H3/t18-,23-/m1/s1
InChIKeyQGUFBFJLBIVYSF-WZONZLPQSA-N
MW375.47 g/mol
LogP6.11
Rot. Bonds1

About (6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine

(6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine (PubChem CID 1216308) has the molecular formula C23H18FNOS and a molecular weight of 375.47 g/mol. Its IUPAC name is (6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine.

Molecular Properties

Compound Name(6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
PubChem CID1216308
Molecular FormulaC23H18FNOS
Molecular Weight375.47 g/mol
Exact Mass375.11
IUPAC Name(6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
SMILESCc1ccc([C@H]2Sc3ccccc3N=C3c4cc(F)ccc4OC[C@H]32)cc1
InChIInChI=1S/C23H18FNOS/c1-14-6-8-15(9-7-14)23-18-13-26-20-11-10-16(24)12-17(20)22(18)25-19-4-2-3-5-21(19)27-23/h2-12,18,23H,13H2,1H3/t18-,23-/m1/s1
InChIKeyQGUFBFJLBIVYSF-WZONZLPQSA-N
XLogP6.11
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 6976380
7-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 2728655
(6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 7201177
6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one
CID 44722828
(6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 11645992
7-(4-fluorophenyl)-10-methyl-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 11518077
(6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
CID 1211980
7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 616851
(6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
CID 7201218
(11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 7201232
(6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 6975712
(3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 24784493

Frequently Asked Questions

What is the IUPAC name of (6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The IUPAC name of (6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine (CID 1216308) is (6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine.
What is the SMILES notation for (6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The canonical SMILES for (6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine is Cc1ccc([C@H]2Sc3ccccc3N=C3c4cc(F)ccc4OC[C@H]32)cc1.
What is the InChIKey of (6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The InChIKey is QGUFBFJLBIVYSF-WZONZLPQSA-N. The full InChI is InChI=1S/C23H18FNOS/c1-14-6-8-15(9-7-14)23-18-13-26-20-11-10-16(24)12-17(20)22(18)25-19-4-2-3-5-21(19)27-23/h2-12,18,23H,13H2,1H3/t18-,23-/m1/s1.
What are the key properties of (6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
(6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine has a molecular weight of 375.47 g/mol, XLogP of 6.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine is sourced from PubChem (CID 1216308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).