(1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione

C14H11FN2O2 — CID 101425380

IUPAC(1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione
SMILESO=C1NC(=O)[C@]2(F)[C@H]3C=C[C@H](c4ccccc43)[C@@H]2N1
InChIInChI=1S/C14H11FN2O2/c15-14-10-6-5-9(7-3-1-2-4-8(7)10)11(14)16-13(19)17-12(14)18/h1-6,9-11H,(H2,16,17,18,19)/t9-,10+,11+,14+/m1/s1
InChIKeyOVTVWYOMJSUMRT-ZHPDPMBESA-N
MW258.25 g/mol
LogP1.35
Rot. Bonds

About (1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione

(1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione (PubChem CID 101425380) has the molecular formula C14H11FN2O2 and a molecular weight of 258.25 g/mol. Its IUPAC name is (1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione.

Molecular Properties

Compound Name(1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione
PubChem CID101425380
Molecular FormulaC14H11FN2O2
Molecular Weight258.25 g/mol
Exact Mass258.08
IUPAC Name(1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione
SMILESO=C1NC(=O)[C@]2(F)[C@H]3C=C[C@H](c4ccccc43)[C@@H]2N1
InChIInChI=1S/C14H11FN2O2/c15-14-10-6-5-9(7-3-1-2-4-8(7)10)11(14)16-13(19)17-12(14)18/h1-6,9-11H,(H2,16,17,18,19)/t9-,10+,11+,14+/m1/s1
InChIKeyOVTVWYOMJSUMRT-ZHPDPMBESA-N
XLogP1.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione with MolForge

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Related Compounds

(2R,7R)-7-fluoro-3,5-dimethyl-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione
CID 101357990
(7S,11S)-7,11-bis(2-fluorophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone
CID 9003891
(1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one
CID 10846733
(6R)-5,5,6-trifluoro-1,3-diazinane-2,4-dione
CID 26974624
11-hydroxy-10-azatricyclo[6.3.2.02,7]trideca-2,4,6,12-tetraen-9-one
CID 121002695
(11R)-11-chloro-12-nitrosotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene
CID 5314116
(3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[g]indol-2-one
CID 10997766
(1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione
CID 131190565
6-(2-nitrophenyl)-1,3-diazinane-2,4-dione
CID 3883733
5-(2-fluorophenyl)-4-(trifluoromethyl)pyrrolidin-2-one
CID 145101919
4-prop-2-enyl-3,4-dihydro-1H-quinazolin-2-one
CID 54023611
4-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 3567102

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione?
The IUPAC name of (1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione (CID 101425380) is (1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione.
What is the SMILES notation for (1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione?
The canonical SMILES for (1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione is O=C1NC(=O)[C@]2(F)[C@H]3C=C[C@H](c4ccccc43)[C@@H]2N1.
What is the InChIKey of (1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione?
The InChIKey is OVTVWYOMJSUMRT-ZHPDPMBESA-N. The full InChI is InChI=1S/C14H11FN2O2/c15-14-10-6-5-9(7-3-1-2-4-8(7)10)11(14)16-13(19)17-12(14)18/h1-6,9-11H,(H2,16,17,18,19)/t9-,10+,11+,14+/m1/s1.
What are the key properties of (1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione?
(1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione has a molecular weight of 258.25 g/mol, XLogP of 1.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione is sourced from PubChem (CID 101425380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).