(3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C26H22F3N3O2S — CID 167281408

IUPAC(3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3cccc(F)c31)[C@@H]1CC(F)(F)CCN1C2=O
InChIInChI=1S/C26H22F3N3O2S/c1-15-19(33)9-11-31-23(15)25(34)30-12-10-26(28,29)13-21(30)32(31)24-17-6-2-3-8-20(17)35-14-16-5-4-7-18(27)22(16)24/h2-9,11,21,24H,10,12-14H2,1H3/t21-,24-/m1/s1
InChIKeyBSRRIZOPSPJOHI-ZJSXRUAMSA-N
MW497.54 g/mol
LogP4.84
Rot. Bonds1

About (3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 167281408) has the molecular formula C26H22F3N3O2S and a molecular weight of 497.54 g/mol. Its IUPAC name is (3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID167281408
Molecular FormulaC26H22F3N3O2S
Molecular Weight497.54 g/mol
Exact Mass497.14
IUPAC Name(3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3cccc(F)c31)[C@@H]1CC(F)(F)CCN1C2=O
InChIInChI=1S/C26H22F3N3O2S/c1-15-19(33)9-11-31-23(15)25(34)30-12-10-26(28,29)13-21(30)32(31)24-17-6-2-3-8-20(17)35-14-16-5-4-7-18(27)22(16)24/h2-9,11,21,24H,10,12-14H2,1H3/t21-,24-/m1/s1
InChIKeyBSRRIZOPSPJOHI-ZJSXRUAMSA-N
XLogP4.84
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 167281408) is (3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is Cc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3cccc(F)c31)[C@@H]1CC(F)(F)CCN1C2=O.
What is the InChIKey of (3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is BSRRIZOPSPJOHI-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H22F3N3O2S/c1-15-19(33)9-11-31-23(15)25(34)30-12-10-26(28,29)13-21(30)32(31)24-17-6-2-3-8-20(17)35-14-16-5-4-7-18(27)22(16)24/h2-9,11,21,24H,10,12-14H2,1H3/t21-,24-/m1/s1.
What are the key properties of (3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 497.54 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 167281408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).