3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one

C18H21N5O2 — CID 86265286

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)CCc1c(C)noc1C)C3
InChIInChI=1S/C18H21N5O2/c1-11-8-17-19-9-14-10-22(7-6-16(14)23(17)20-11)18(24)5-4-15-12(2)21-25-13(15)3/h8-9H,4-7,10H2,1-3H3
InChIKeySRFRLRPCDSHEIC-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.16
Rot. Bonds3

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one (PubChem CID 86265286) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
PubChem CID86265286
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)CCc1c(C)noc1C)C3
InChIInChI=1S/C18H21N5O2/c1-11-8-17-19-9-14-10-22(7-6-16(14)23(17)20-11)18(24)5-4-15-12(2)21-25-13(15)3/h8-9H,4-7,10H2,1-3H3
InChIKeySRFRLRPCDSHEIC-UHFFFAOYSA-N
XLogP2.16
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one (CID 86265286) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one is Cc1cc2ncc3c(n2n1)CCN(C(=O)CCc1c(C)noc1C)C3.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one?
The InChIKey is SRFRLRPCDSHEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-11-8-17-19-9-14-10-22(7-6-16(14)23(17)20-11)18(24)5-4-15-12(2)21-25-13(15)3/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one has a molecular weight of 339.40 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one is sourced from PubChem (CID 86265286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).