2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one

C13H14N4O — CID 13425121

IUPAC2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one
SMILESO=C1c2cccnc2N(CC2CC2)C2=NCCN12
InChIInChI=1S/C13H14N4O/c18-12-10-2-1-5-14-11(10)17(8-9-3-4-9)13-15-6-7-16(12)13/h1-2,5,9H,3-4,6-8H2
InChIKeyCBQUAEHHWTYILZ-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.12
Rot. Bonds2

About 2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one

2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one (PubChem CID 13425121) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one
PubChem CID13425121
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one
SMILESO=C1c2cccnc2N(CC2CC2)C2=NCCN12
InChIInChI=1S/C13H14N4O/c18-12-10-2-1-5-14-11(10)17(8-9-3-4-9)13-15-6-7-16(12)13/h1-2,5,9H,3-4,6-8H2
InChIKeyCBQUAEHHWTYILZ-UHFFFAOYSA-N
XLogP1.12
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one?
The IUPAC name of 2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one (CID 13425121) is 2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one?
The canonical SMILES for 2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one is O=C1c2cccnc2N(CC2CC2)C2=NCCN12.
What is the InChIKey of 2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one?
The InChIKey is CBQUAEHHWTYILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c18-12-10-2-1-5-14-11(10)17(8-9-3-4-9)13-15-6-7-16(12)13/h1-2,5,9H,3-4,6-8H2.
What are the key properties of 2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one?
2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one has a molecular weight of 242.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,10,12-tetraen-8-one is sourced from PubChem (CID 13425121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).