(3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C24H19F2N3O4S — CID 166626533

IUPAC(3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CSc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIInChI=1S/C24H19F2N3O4S/c25-16-6-5-15-20(14-4-2-1-3-13(14)12-34-23(15)19(16)26)29-18-11-33-10-9-27(18)24(32)21-22(31)17(30)7-8-28(21)29/h1-8,18,20,31H,9-12H2/t18-,20+/m1/s1
InChIKeyKANPWHBYLHFZKZ-QUCCMNQESA-N
MW483.50 g/mol
LogP2.98
Rot. Bonds1

About (3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 166626533) has the molecular formula C24H19F2N3O4S and a molecular weight of 483.50 g/mol. Its IUPAC name is (3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID166626533
Molecular FormulaC24H19F2N3O4S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Name(3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CSc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIInChI=1S/C24H19F2N3O4S/c25-16-6-5-15-20(14-4-2-1-3-13(14)12-34-23(15)19(16)26)29-18-11-33-10-9-27(18)24(32)21-22(31)17(30)7-8-28(21)29/h1-8,18,20,31H,9-12H2/t18-,20+/m1/s1
InChIKeyKANPWHBYLHFZKZ-QUCCMNQESA-N
XLogP2.98
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-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)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 166626533) is (3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CSc3c2ccc(F)c3F)[C@@H]2COCCN12.
What is the InChIKey of (3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is KANPWHBYLHFZKZ-QUCCMNQESA-N. The full InChI is InChI=1S/C24H19F2N3O4S/c25-16-6-5-15-20(14-4-2-1-3-13(14)12-34-23(15)19(16)26)29-18-11-33-10-9-27(18)24(32)21-22(31)17(30)7-8-28(21)29/h1-8,18,20,31H,9-12H2/t18-,20+/m1/s1.
What are the key properties of (3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 483.50 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(11S)-3,4-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 166626533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).