(1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione

C11H11N3O3 — CID 25171901

IUPAC(1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
SMILESO=C1N[C@H]2[C@@H]3NC(=O)c4cccn4[C@@H]3C[C@H]2O1
InChIInChI=1S/C11H11N3O3/c15-10-5-2-1-3-14(5)6-4-7-9(8(6)12-10)13-11(16)17-7/h1-3,6-9H,4H2,(H,12,15)(H,13,16)/t6-,7-,8-,9-/m1/s1
InChIKeyNRIORDURFSZUFS-FNCVBFRFSA-N
MW233.23 g/mol
LogP0.02
Rot. Bonds

About (1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione

(1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (PubChem CID 25171901) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is (1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione.

Molecular Properties

Compound Name(1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
PubChem CID25171901
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name(1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
SMILESO=C1N[C@H]2[C@@H]3NC(=O)c4cccn4[C@@H]3C[C@H]2O1
InChIInChI=1S/C11H11N3O3/c15-10-5-2-1-3-14(5)6-4-7-9(8(6)12-10)13-11(16)17-7/h1-3,6-9H,4H2,(H,12,15)(H,13,16)/t6-,7-,8-,9-/m1/s1
InChIKeyNRIORDURFSZUFS-FNCVBFRFSA-N
XLogP0.02
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione with MolForge

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Related Compounds

(1R,9S,10S,14S)-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
CID 10956346
(1R,9S,10S,14S)-14-hydroxy-4-iodo-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
CID 90683231
(1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
CID 90683226
(1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
CID 90683354
1-[(2R,4R,5S,6S)-4-hydroxy-8-oxo-1,7-diazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-yl]-3-methylurea
CID 25171903
(1R,9S,10S,14S)-3-bromo-14-methoxy-8-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
CID 90683357
(1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
CID 127033105
(1R,9S,10S,14S)-13-ethyl-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
CID 73672655
1-[(3aS,4S,5R,6aR)-4-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]pyrrole-2-carboxamide
CID 134941845
N-[(3R,7R,8aS)-3-cyclopropylhexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)-1H-pyrrole-2-carboxamide
CID 154823650
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155846628
2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
CID 125200864

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The IUPAC name of (1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (CID 25171901) is (1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione.
What is the SMILES notation for (1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The canonical SMILES for (1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione is O=C1N[C@H]2[C@@H]3NC(=O)c4cccn4[C@@H]3C[C@H]2O1.
What is the InChIKey of (1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The InChIKey is NRIORDURFSZUFS-FNCVBFRFSA-N. The full InChI is InChI=1S/C11H11N3O3/c15-10-5-2-1-3-14(5)6-4-7-9(8(6)12-10)13-11(16)17-7/h1-3,6-9H,4H2,(H,12,15)(H,13,16)/t6-,7-,8-,9-/m1/s1.
What are the key properties of (1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
(1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione has a molecular weight of 233.23 g/mol, XLogP of 0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,14R)-13-oxa-2,8,11-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione is sourced from PubChem (CID 25171901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).