13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

C15H13BrN4O — CID 10712517

IUPAC13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
SMILESCc1ccnc2c1NC(=O)c1cc(Br)cnc1N2C1CC1
InChIInChI=1S/C15H13BrN4O/c1-8-4-5-17-14-12(8)19-15(21)11-6-9(16)7-18-13(11)20(14)10-2-3-10/h4-7,10H,2-3H2,1H3,(H,19,21)
InChIKeyVAIRDALEBGBCFM-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.41
Rot. Bonds1

About 13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one (PubChem CID 10712517) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is 13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one.

Molecular Properties

Compound Name13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
PubChem CID10712517
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
SMILESCc1ccnc2c1NC(=O)c1cc(Br)cnc1N2C1CC1
InChIInChI=1S/C15H13BrN4O/c1-8-4-5-17-14-12(8)19-15(21)11-6-9(16)7-18-13(11)20(14)10-2-3-10/h4-7,10H,2-3H2,1H3,(H,19,21)
InChIKeyVAIRDALEBGBCFM-UHFFFAOYSA-N
XLogP3.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
The IUPAC name of 13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one (CID 10712517) is 13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one.
What is the SMILES notation for 13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
The canonical SMILES for 13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one is Cc1ccnc2c1NC(=O)c1cc(Br)cnc1N2C1CC1.
What is the InChIKey of 13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
The InChIKey is VAIRDALEBGBCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O/c1-8-4-5-17-14-12(8)19-15(21)11-6-9(16)7-18-13(11)20(14)10-2-3-10/h4-7,10H,2-3H2,1H3,(H,19,21).
What are the key properties of 13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one has a molecular weight of 345.20 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one is sourced from PubChem (CID 10712517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).