1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one

C9H8N4O — CID 137219520

IUPAC1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one
SMILESO=C1CCn2c(nc3cccnc32)N1
InChIInChI=1S/C9H8N4O/c14-7-3-5-13-8-6(2-1-4-10-8)11-9(13)12-7/h1-2,4H,3,5H2,(H,11,12,14)
InChIKeyBWWNDXIXKWWSCS-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.77
Rot. Bonds

About 1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one

1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one (PubChem CID 137219520) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one.

Molecular Properties

Compound Name1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one
PubChem CID137219520
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one
SMILESO=C1CCn2c(nc3cccnc32)N1
InChIInChI=1S/C9H8N4O/c14-7-3-5-13-8-6(2-1-4-10-8)11-9(13)12-7/h1-2,4H,3,5H2,(H,11,12,14)
InChIKeyBWWNDXIXKWWSCS-UHFFFAOYSA-N
XLogP0.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one with MolForge

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Related Compounds

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1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
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1-pyrimidin-2-yl-1,3-diazinane-2,4-dione
CID 70200878
11-hydroxy-N-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-10-carboxamide
CID 135433669
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137194144
1-(2-quinolin-8-ylethyl)-1,3-diazinane-2,4-dione
CID 81423387
1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene
CID 134862597
2-hydrazinyl-4-methylpyrido[2,3-b]pyrazin-3-one
CID 71786184
1-quinolin-5-yl-1,4-diazepane-2,5-dione
CID 64956527
5-(4-methylphenyl)-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one
CID 79294407
1-[(3-ethyl-2-pyridinyl)methyl]-1,3-diazinane-2,4-dione
CID 82744396
2,4-dimethylpyrido[2,3-b]pyrazin-3-one;ethane
CID 90706892

Frequently Asked Questions

What is the IUPAC name of 1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one?
The IUPAC name of 1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one (CID 137219520) is 1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one.
What is the SMILES notation for 1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one?
The canonical SMILES for 1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one is O=C1CCn2c(nc3cccnc32)N1.
What is the InChIKey of 1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one?
The InChIKey is BWWNDXIXKWWSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c14-7-3-5-13-8-6(2-1-4-10-8)11-9(13)12-7/h1-2,4H,3,5H2,(H,11,12,14).
What are the key properties of 1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one?
1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one has a molecular weight of 188.19 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-11-one is sourced from PubChem (CID 137219520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).