6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one

C25H15F2NO3S — CID 44722828

IUPAC6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one
SMILESO=c1c(C2Sc3ccccc3N=C3c4cc(F)ccc4OCC32)coc2ccc(F)cc12
InChIInChI=1S/C25H15F2NO3S/c26-13-5-7-20-15(9-13)23-17(11-30-20)25(32-22-4-2-1-3-19(22)28-23)18-12-31-21-8-6-14(27)10-16(21)24(18)29/h1-10,12,17,25H,11H2
InChIKeyBDEMTNWIPSQHBK-UHFFFAOYSA-N
MW447.46 g/mol
LogP6.05
Rot. Bonds1

About 6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one

6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one (PubChem CID 44722828) has the molecular formula C25H15F2NO3S and a molecular weight of 447.46 g/mol. Its IUPAC name is 6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one.

Molecular Properties

Compound Name6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one
PubChem CID44722828
Molecular FormulaC25H15F2NO3S
Molecular Weight447.46 g/mol
Exact Mass447.07
IUPAC Name6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one
SMILESO=c1c(C2Sc3ccccc3N=C3c4cc(F)ccc4OCC32)coc2ccc(F)cc12
InChIInChI=1S/C25H15F2NO3S/c26-13-5-7-20-15(9-13)23-17(11-30-20)25(32-22-4-2-1-3-19(22)28-23)18-12-31-21-8-6-14(27)10-16(21)24(18)29/h1-10,12,17,25H,11H2
InChIKeyBDEMTNWIPSQHBK-UHFFFAOYSA-N
XLogP6.05
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one?
The IUPAC name of 6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one (CID 44722828) is 6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one.
What is the SMILES notation for 6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one?
The canonical SMILES for 6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one is O=c1c(C2Sc3ccccc3N=C3c4cc(F)ccc4OCC32)coc2ccc(F)cc12.
What is the InChIKey of 6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one?
The InChIKey is BDEMTNWIPSQHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F2NO3S/c26-13-5-7-20-15(9-13)23-17(11-30-20)25(32-22-4-2-1-3-19(22)28-23)18-12-31-21-8-6-14(27)10-16(21)24(18)29/h1-10,12,17,25H,11H2.
What are the key properties of 6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one?
6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one has a molecular weight of 447.46 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one is sourced from PubChem (CID 44722828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).