3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione

C13H16N4O2 — CID 140536966

IUPAC3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione
SMILESCc1nn(C(C)C)c(=O)c2cc3n(c12)CCNC3=O
InChIInChI=1S/C13H16N4O2/c1-7(2)17-13(19)9-6-10-12(18)14-4-5-16(10)11(9)8(3)15-17/h6-7H,4-5H2,1-3H3,(H,14,18)
InChIKeyWFMUFCDDWCOZDR-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.83
Rot. Bonds1

About 3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione

3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione (PubChem CID 140536966) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione.

Molecular Properties

Compound Name3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione
PubChem CID140536966
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione
SMILESCc1nn(C(C)C)c(=O)c2cc3n(c12)CCNC3=O
InChIInChI=1S/C13H16N4O2/c1-7(2)17-13(19)9-6-10-12(18)14-4-5-16(10)11(9)8(3)15-17/h6-7H,4-5H2,1-3H3,(H,14,18)
InChIKeyWFMUFCDDWCOZDR-UHFFFAOYSA-N
XLogP0.83
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione
CID 91365303
6,9-dimethoxy-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 10911822
7-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 123146872
6-methyl-2,4,5-tri(propan-2-yl)pyridazin-3-one
CID 15054348
6-bromo-8-fluoro-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 90036902
8-chloro-6,10-dimethyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 86288287
8-but-1-enyl-6-(2-methylpropyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 130281375
3-propan-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 58783814
9-fluoro-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 18520478
9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 86288433
1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90035947
8-chloro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 158783229

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione?
The IUPAC name of 3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione (CID 140536966) is 3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione.
What is the SMILES notation for 3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione?
The canonical SMILES for 3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione is Cc1nn(C(C)C)c(=O)c2cc3n(c12)CCNC3=O.
What is the InChIKey of 3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione?
The InChIKey is WFMUFCDDWCOZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-7(2)17-13(19)9-6-10-12(18)14-4-5-16(10)11(9)8(3)15-17/h6-7H,4-5H2,1-3H3,(H,14,18).
What are the key properties of 3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione?
3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione has a molecular weight of 260.30 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propan-2-yl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione is sourced from PubChem (CID 140536966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).