(1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C12H10FNO2 — CID 100896127

IUPAC(1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESO=C1NC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C(F)[C@H]43)[C@@H]12
InChIInChI=1S/C12H10FNO2/c13-7-3-6-4-1-2-5(8(6)7)10-9(4)11(15)14-12(10)16/h1-6,8-10H,(H,14,15,16)/t4-,5-,6-,8-,9+,10+/m0/s1
InChIKeyZZZYYJMMKJFFAF-HXROFGBISA-N
MW219.21 g/mol
LogP0.79
Rot. Bonds

About (1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

(1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 100896127) has the molecular formula C12H10FNO2 and a molecular weight of 219.21 g/mol. Its IUPAC name is (1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID100896127
Molecular FormulaC12H10FNO2
Molecular Weight219.21 g/mol
Exact Mass219.07
IUPAC Name(1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESO=C1NC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C(F)[C@H]43)[C@@H]12
InChIInChI=1S/C12H10FNO2/c13-7-3-6-4-1-2-5(8(6)7)10-9(4)11(15)14-12(10)16/h1-6,8-10H,(H,14,15,16)/t4-,5-,6-,8-,9+,10+/m0/s1
InChIKeyZZZYYJMMKJFFAF-HXROFGBISA-N
XLogP0.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 71130648
(7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 89275286
3-(3-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)tricyclo[3.3.2.02,8]deca-3,6,9-triene
CID 162425242
(1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 124920369
(1R,4R,7R,8R)-5-azatricyclo[5.3.2.04,8]dodeca-2,9,11-trien-6-one
CID 124916328
6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 140892299
(1S,5R)-6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 135285970
(1S,2R,3S,7R,8S,9R,10R,14R)-15-phenylsulfanyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 23265151
3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone
CID 101425559
4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 142165560
(3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124524581
3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one
CID 55286164

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of (1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 100896127) is (1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is O=C1NC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C(F)[C@H]43)[C@@H]12.
What is the InChIKey of (1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is ZZZYYJMMKJFFAF-HXROFGBISA-N. The full InChI is InChI=1S/C12H10FNO2/c13-7-3-6-4-1-2-5(8(6)7)10-9(4)11(15)14-12(10)16/h1-6,8-10H,(H,14,15,16)/t4-,5-,6-,8-,9+,10+/m0/s1.
What are the key properties of (1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
(1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 219.21 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,8S,11R)-9-fluoro-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 100896127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).