(3R)-2-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C28H23F2N3O4S — CID 171784686

About (3R)-2-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 171784686) has the molecular formula C28H23F2N3O4S and a molecular weight of 535.57 g/mol. Its IUPAC name is (3R)-2-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-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-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 171784686
• Molecular Formula: C28H23F2N3O4S
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.14
• IUPAC Name: (3R)-2-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: O=C1c2c(OCc3ccccc3)c(=O)ccn2N(C(c2ccc(F)c(F)c2)c2cccs2)[C@@H]2COCCN12
• InChI: InChI=1S/C28H23F2N3O4S/c29-20-9-8-19(15-21(20)30)25(23-7-4-14-38-23)33-24-17-36-13-12-31(24)28(35)26-27(22(34)10-11-32(26)33)37-16-18-5-2-1-3-6-18/h1-11,14-15,24-25H,12-13,16-17H2/t24-,25?/m1/s1
• InChIKey: HMQWQDGELFEBLV-IKOFQBKESA-N
• XLogP: 4.31
• TPSA: 64.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-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-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 171784686) is (3R)-2-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-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-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-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-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-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(C(c2ccc(F)c(F)c2)c2cccs2)[C@@H]2COCCN12.

What is the InChIKey of (3R)-2-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is HMQWQDGELFEBLV-IKOFQBKESA-N. The full InChI is InChI=1S/C28H23F2N3O4S/c29-20-9-8-19(15-21(20)30)25(23-7-4-14-38-23)33-24-17-36-13-12-31(24)28(35)26-27(22(34)10-11-32(26)33)37-16-18-5-2-1-3-6-18/h1-11,14-15,24-25H,12-13,16-17H2/t24-,25?/m1/s1.

What are the key properties of (3R)-2-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

(3R)-2-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-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 535.57 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-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 171784686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).