2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione

C24H18F2N4O4S — CID 153289822

IUPAC2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione
SMILESO=C1NCCN2C(=O)c3c(O)c(=O)ccn3N([C@@H]3c4ccccc4SCc4c3ccc(F)c4F)C12
InChIInChI=1S/C24H18F2N4O4S/c25-15-6-5-12-14(18(15)26)11-35-17-4-2-1-3-13(17)19(12)30-23-22(33)27-8-10-28(23)24(34)20-21(32)16(31)7-9-29(20)30/h1-7,9,19,23,32H,8,10-11H2,(H,27,33)/t19-,23?/m0/s1
InChIKeyMJYOHDPXJMRIFU-HSTJUUNISA-N
MW496.50 g/mol
LogP2.08
Rot. Bonds1

About 2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione

2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione (PubChem CID 153289822) has the molecular formula C24H18F2N4O4S and a molecular weight of 496.50 g/mol. Its IUPAC name is 2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione.

Molecular Properties

Compound Name2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione
PubChem CID153289822
Molecular FormulaC24H18F2N4O4S
Molecular Weight496.50 g/mol
Exact Mass496.10
IUPAC Name2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione
SMILESO=C1NCCN2C(=O)c3c(O)c(=O)ccn3N([C@@H]3c4ccccc4SCc4c3ccc(F)c4F)C12
InChIInChI=1S/C24H18F2N4O4S/c25-15-6-5-12-14(18(15)26)11-35-17-4-2-1-3-13(17)19(12)30-23-22(33)27-8-10-28(23)24(34)20-21(32)16(31)7-9-29(20)30/h1-7,9,19,23,32H,8,10-11H2,(H,27,33)/t19-,23?/m0/s1
InChIKeyMJYOHDPXJMRIFU-HSTJUUNISA-N
XLogP2.08
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione?
The IUPAC name of 2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione (CID 153289822) is 2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione.
What is the SMILES notation for 2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione?
The canonical SMILES for 2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione is O=C1NCCN2C(=O)c3c(O)c(=O)ccn3N([C@@H]3c4ccccc4SCc4c3ccc(F)c4F)C12.
What is the InChIKey of 2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione?
The InChIKey is MJYOHDPXJMRIFU-HSTJUUNISA-N. The full InChI is InChI=1S/C24H18F2N4O4S/c25-15-6-5-12-14(18(15)26)11-35-17-4-2-1-3-13(17)19(12)30-23-22(33)27-8-10-28(23)24(34)20-21(32)16(31)7-9-29(20)30/h1-7,9,19,23,32H,8,10-11H2,(H,27,33)/t19-,23?/m0/s1.
What are the key properties of 2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione?
2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione has a molecular weight of 496.50 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,9,12-trione is sourced from PubChem (CID 153289822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).