(6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine

C25H23NOS — CID 7201177

IUPAC(6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
SMILESCC(C)c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4OC[C@@H]32)cc1
InChIInChI=1S/C25H23NOS/c1-16(2)17-11-13-18(14-12-17)25-20-15-27-22-9-5-3-7-19(22)24(20)26-21-8-4-6-10-23(21)28-25/h3-14,16,20,25H,15H2,1-2H3/t20-,25+/m0/s1
InChIKeyBMCOQLBJRKTNLQ-NBGIEHNGSA-N
MW385.53 g/mol
LogP6.79
Rot. Bonds2

About (6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine

(6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine (PubChem CID 7201177) has the molecular formula C25H23NOS and a molecular weight of 385.53 g/mol. Its IUPAC name is (6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine.

Molecular Properties

Compound Name(6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
PubChem CID7201177
Molecular FormulaC25H23NOS
Molecular Weight385.53 g/mol
Exact Mass385.15
IUPAC Name(6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
SMILESCC(C)c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4OC[C@@H]32)cc1
InChIInChI=1S/C25H23NOS/c1-16(2)17-11-13-18(14-12-17)25-20-15-27-22-9-5-3-7-19(22)24(20)26-21-8-4-6-10-23(21)28-25/h3-14,16,20,25H,15H2,1-2H3/t20-,25+/m0/s1
InChIKeyBMCOQLBJRKTNLQ-NBGIEHNGSA-N
XLogP6.79
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The IUPAC name of (6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine (CID 7201177) is (6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine.
What is the SMILES notation for (6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The canonical SMILES for (6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine is CC(C)c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4OC[C@@H]32)cc1.
What is the InChIKey of (6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The InChIKey is BMCOQLBJRKTNLQ-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H23NOS/c1-16(2)17-11-13-18(14-12-17)25-20-15-27-22-9-5-3-7-19(22)24(20)26-21-8-4-6-10-23(21)28-25/h3-14,16,20,25H,15H2,1-2H3/t20-,25+/m0/s1.
What are the key properties of (6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
(6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine has a molecular weight of 385.53 g/mol, XLogP of 6.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine is sourced from PubChem (CID 7201177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).