Skip to content

(1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C18H20F2N2O3 — CID 154821127

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4c(F)cccc4F)[C@@H]2CC(=O)N13
InChIInChI=1S/C18H20F2N2O3/c1-10(2)13-9-25-18-6-7-21(14(18)8-15(23)22(13)18)17(24)16-11(19)4-3-5-12(16)20/h3-5,10,13-14H,6-9H2,1-2H3/t13-,14+,18-/m0/s1
InChIKeyQDUODXIIRPADRA-IYOUNJFTSA-N
MW350.37 g/mol
LogP2.16
Rot. Bonds2

About (1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154821127) has the molecular formula C18H20F2N2O3 and a molecular weight of 350.37 g/mol. Its IUPAC name is (1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154821127
Molecular FormulaC18H20F2N2O3
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name(1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4c(F)cccc4F)[C@@H]2CC(=O)N13
InChIInChI=1S/C18H20F2N2O3/c1-10(2)13-9-25-18-6-7-21(14(18)8-15(23)22(13)18)17(24)16-11(19)4-3-5-12(16)20/h3-5,10,13-14H,6-9H2,1-2H3/t13-,14+,18-/m0/s1
InChIKeyQDUODXIIRPADRA-IYOUNJFTSA-N
XLogP2.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one 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 (1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154821127) is (1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4c(F)cccc4F)[C@@H]2CC(=O)N13.
What is the InChIKey of (1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is QDUODXIIRPADRA-IYOUNJFTSA-N. The full InChI is InChI=1S/C18H20F2N2O3/c1-10(2)13-9-25-18-6-7-21(14(18)8-15(23)22(13)18)17(24)16-11(19)4-3-5-12(16)20/h3-5,10,13-14H,6-9H2,1-2H3/t13-,14+,18-/m0/s1.
What are the key properties of (1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 350.37 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154821127), 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

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.