(3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C29H23F2N3O4S2 — CID 152719539

IUPAC(3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N(C2c3ccc(F)c(F)c3CSc3ccsc32)[C@@H]2COCCN12
InChIInChI=1S/C29H23F2N3O4S2/c30-20-7-6-18-19(24(20)31)16-40-22-9-13-39-28(22)25(18)34-23-15-37-12-11-32(23)29(36)26-27(21(35)8-10-33(26)34)38-14-17-4-2-1-3-5-17/h1-10,13,23,25H,11-12,14-16H2/t23-,25?/m1/s1
InChIKeyZVIBKWGWRSDBAF-XQZUBTRRSA-N
MW579.65 g/mol
LogP4.91
Rot. Bonds4

About (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 152719539) has the molecular formula C29H23F2N3O4S2 and a molecular weight of 579.65 g/mol. Its IUPAC name is (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID152719539
Molecular FormulaC29H23F2N3O4S2
Molecular Weight579.65 g/mol
Exact Mass579.11
IUPAC Name(3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N(C2c3ccc(F)c(F)c3CSc3ccsc32)[C@@H]2COCCN12
InChIInChI=1S/C29H23F2N3O4S2/c30-20-7-6-18-19(24(20)31)16-40-22-9-13-39-28(22)25(18)34-23-15-37-12-11-32(23)29(36)26-27(21(35)8-10-33(26)34)38-14-17-4-2-1-3-5-17/h1-10,13,23,25H,11-12,14-16H2/t23-,25?/m1/s1
InChIKeyZVIBKWGWRSDBAF-XQZUBTRRSA-N
XLogP4.91
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 152719539) is (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-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-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(OCc3ccccc3)c(=O)ccn2N(C2c3ccc(F)c(F)c3CSc3ccsc32)[C@@H]2COCCN12.
What is the InChIKey of (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is ZVIBKWGWRSDBAF-XQZUBTRRSA-N. The full InChI is InChI=1S/C29H23F2N3O4S2/c30-20-7-6-18-19(24(20)31)16-40-22-9-13-39-28(22)25(18)34-23-15-37-12-11-32(23)29(36)26-27(21(35)8-10-33(26)34)38-14-17-4-2-1-3-5-17/h1-10,13,23,25H,11-12,14-16H2/t23-,25?/m1/s1.
What are the key properties of (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 579.65 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 152719539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).