13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one

C14H10N4O — CID 118726130

IUPAC13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one
SMILESCc1cc(=O)n2[nH]c3nc4ccccc4cc3c2n1
InChIInChI=1S/C14H10N4O/c1-8-6-12(19)18-14(15-8)10-7-9-4-2-3-5-11(9)16-13(10)17-18/h2-7H,1H3,(H,16,17)
InChIKeyLPRNNRLSCARCCR-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.03
Rot. Bonds

About 13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one

13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one (PubChem CID 118726130) has the molecular formula C14H10N4O and a molecular weight of 250.26 g/mol. Its IUPAC name is 13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one.

Molecular Properties

Compound Name13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one
PubChem CID118726130
Molecular FormulaC14H10N4O
Molecular Weight250.26 g/mol
Exact Mass250.09
IUPAC Name13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one
SMILESCc1cc(=O)n2[nH]c3nc4ccccc4cc3c2n1
InChIInChI=1S/C14H10N4O/c1-8-6-12(19)18-14(15-8)10-7-9-4-2-3-5-11(9)16-13(10)17-18/h2-7H,1H3,(H,16,17)
InChIKeyLPRNNRLSCARCCR-UHFFFAOYSA-N
XLogP2.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one?
The IUPAC name of 13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one (CID 118726130) is 13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one.
What is the SMILES notation for 13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one?
The canonical SMILES for 13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one is Cc1cc(=O)n2[nH]c3nc4ccccc4cc3c2n1.
What is the InChIKey of 13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one?
The InChIKey is LPRNNRLSCARCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O/c1-8-6-12(19)18-14(15-8)10-7-9-4-2-3-5-11(9)16-13(10)17-18/h2-7H,1H3,(H,16,17).
What are the key properties of 13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one?
13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one has a molecular weight of 250.26 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-2,12,16,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13-heptaen-15-one is sourced from PubChem (CID 118726130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).