4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

C12H15ClN4O — CID 167173799

IUPAC4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESCc1cc2c(nc1Cl)N1CCNCC1C(=O)N2C
InChIInChI=1S/C12H15ClN4O/c1-7-5-8-11(15-10(7)13)17-4-3-14-6-9(17)12(18)16(8)2/h5,9,14H,3-4,6H2,1-2H3
InChIKeyFVHBATAKNAUNCD-UHFFFAOYSA-N
MW266.73 g/mol
LogP0.80
Rot. Bonds

About 4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (PubChem CID 167173799) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
PubChem CID167173799
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESCc1cc2c(nc1Cl)N1CCNCC1C(=O)N2C
InChIInChI=1S/C12H15ClN4O/c1-7-5-8-11(15-10(7)13)17-4-3-14-6-9(17)12(18)16(8)2/h5,9,14H,3-4,6H2,1-2H3
InChIKeyFVHBATAKNAUNCD-UHFFFAOYSA-N
XLogP0.80
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The IUPAC name of 4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (CID 167173799) is 4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The canonical SMILES for 4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is Cc1cc2c(nc1Cl)N1CCNCC1C(=O)N2C.
What is the InChIKey of 4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The InChIKey is FVHBATAKNAUNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O/c1-7-5-8-11(15-10(7)13)17-4-3-14-6-9(17)12(18)16(8)2/h5,9,14H,3-4,6H2,1-2H3.
What are the key properties of 4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one has a molecular weight of 266.73 g/mol, XLogP of 0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,8-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 167173799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).