SSEFDDHJZXZVQS-NEPJUHHUSA-N

Name: SSEFDDHJZXZVQS-NEPJUHHUSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₁₃BrF₂N₂O₂ — CID 118153414

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

SMILESO[C@H]1C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(Br)cn21

InChIInChI=1S/C17H13BrF2N2O2/c18-9-5-6-14-21-15-12(23)7-11(16(15)22(14)8-9)10-3-1-2-4-13(10)24-17(19)20/h1-6,8,11-12,17,23H,7H2/t11-,12+/m1/s1

InChIKeySSEFDDHJZXZVQS-NEPJUHHUSA-N

MW395.20 g/mol

LogP4.27

Rot. Bonds3

About SSEFDDHJZXZVQS-NEPJUHHUSA-N

SSEFDDHJZXZVQS-NEPJUHHUSA-N (PubChem CID 118153414) has the molecular formula C₁₇H₁₃BrF₂N₂O₂ and a molecular weight of 395.20 g/mol. Its IUPAC name is (3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name	SSEFDDHJZXZVQS-NEPJUHHUSA-N
PubChem CID	118153414
Molecular Formula	C₁₇H₁₃BrF₂N₂O₂
Molecular Weight	395.20 g/mol
Exact Mass	394.01
IUPAC Name	(3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILES	O[C@H]1C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(Br)cn21
InChI	InChI=1S/C17H13BrF2N2O2/c18-9-5-6-14-21-15-12(23)7-11(16(15)22(14)8-9)10-3-1-2-4-13(10)24-17(19)20/h1-6,8,11-12,17,23H,7H2/t11-,12+/m1/s1
InChIKey	SSEFDDHJZXZVQS-NEPJUHHUSA-N
XLogP	4.27
TPSA	46.76 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.20
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of SSEFDDHJZXZVQS-NEPJUHHUSA-N?

The IUPAC name of SSEFDDHJZXZVQS-NEPJUHHUSA-N (CID 118153414) is (3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

What is the SMILES notation for SSEFDDHJZXZVQS-NEPJUHHUSA-N?

The canonical SMILES for SSEFDDHJZXZVQS-NEPJUHHUSA-N is O[C@H]1C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(Br)cn21.

What is the InChIKey of SSEFDDHJZXZVQS-NEPJUHHUSA-N?

The InChIKey is SSEFDDHJZXZVQS-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H13BrF2N2O2/c18-9-5-6-14-21-15-12(23)7-11(16(15)22(14)8-9)10-3-1-2-4-13(10)24-17(19)20/h1-6,8,11-12,17,23H,7H2/t11-,12+/m1/s1.

What are the key properties of SSEFDDHJZXZVQS-NEPJUHHUSA-N?

SSEFDDHJZXZVQS-NEPJUHHUSA-N has a molecular weight of 395.20 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for SSEFDDHJZXZVQS-NEPJUHHUSA-N is sourced from PubChem (CID 118153414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 118153414 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.