1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one

C19H18N4O — CID 90346373

IUPAC1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one
SMILESCCC(=O)N1Cc2ccccc2-c2nnn(C)c2-c2ccccc21
InChIInChI=1S/C19H18N4O/c1-3-17(24)23-12-13-8-4-5-9-14(13)18-19(22(2)21-20-18)15-10-6-7-11-16(15)23/h4-11H,3,12H2,1-2H3
InChIKeyBUULLCCNPQPIPO-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.41
Rot. Bonds1

About 1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one

1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one (PubChem CID 90346373) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one
PubChem CID90346373
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one
SMILESCCC(=O)N1Cc2ccccc2-c2nnn(C)c2-c2ccccc21
InChIInChI=1S/C19H18N4O/c1-3-17(24)23-12-13-8-4-5-9-14(13)18-19(22(2)21-20-18)15-10-6-7-11-16(15)23/h4-11H,3,12H2,1-2H3
InChIKeyBUULLCCNPQPIPO-UHFFFAOYSA-N
XLogP3.41
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
The IUPAC name of 1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one (CID 90346373) is 1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one.
What is the SMILES notation for 1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
The canonical SMILES for 1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one is CCC(=O)N1Cc2ccccc2-c2nnn(C)c2-c2ccccc21.
What is the InChIKey of 1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
The InChIKey is BUULLCCNPQPIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-3-17(24)23-12-13-8-4-5-9-14(13)18-19(22(2)21-20-18)15-10-6-7-11-16(15)23/h4-11H,3,12H2,1-2H3.
What are the key properties of 1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one has a molecular weight of 318.38 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one is sourced from PubChem (CID 90346373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).