11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C21H17N5O2 — CID 98074930

IUPAC11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1[nH]n2c(=O)c3c(nc2c1-c1ccccc1)CN(C(=O)c1ccncc1)C3
InChIInChI=1S/C21H17N5O2/c1-13-18(14-5-3-2-4-6-14)19-23-17-12-25(11-16(17)21(28)26(19)24-13)20(27)15-7-9-22-10-8-15/h2-10,24H,11-12H2,1H3
InChIKeyPFAKUQYKNPWCSZ-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.55
Rot. Bonds2

About 11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 98074930) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID98074930
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1[nH]n2c(=O)c3c(nc2c1-c1ccccc1)CN(C(=O)c1ccncc1)C3
InChIInChI=1S/C21H17N5O2/c1-13-18(14-5-3-2-4-6-14)19-23-17-12-25(11-16(17)21(28)26(19)24-13)20(27)15-7-9-22-10-8-15/h2-10,24H,11-12H2,1H3
InChIKeyPFAKUQYKNPWCSZ-UHFFFAOYSA-N
XLogP2.55
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 98074930) is 11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is Cc1[nH]n2c(=O)c3c(nc2c1-c1ccccc1)CN(C(=O)c1ccncc1)C3.
What is the InChIKey of 11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is PFAKUQYKNPWCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-13-18(14-5-3-2-4-6-14)19-23-17-12-25(11-16(17)21(28)26(19)24-13)20(27)15-7-9-22-10-8-15/h2-10,24H,11-12H2,1H3.
What are the key properties of 11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 371.40 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10-phenyl-5-(pyridine-4-carbonyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 98074930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).