14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

C19H16N4O — CID 53310395

IUPAC14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESCNc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIInChI=1S/C19H16N4O/c1-20-15-5-3-12-4-6-18-17(19(24)16(12)8-15)7-13(9-21-18)14-10-22-23(2)11-14/h3-11,20H,1-2H3
InChIKeyBZSFQQJCDIUDJU-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.19
Rot. Bonds2

About 14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (PubChem CID 53310395) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.

Molecular Properties

Compound Name14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
PubChem CID53310395
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESCNc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIInChI=1S/C19H16N4O/c1-20-15-5-3-12-4-6-18-17(19(24)16(12)8-15)7-13(9-21-18)14-10-22-23(2)11-14/h3-11,20H,1-2H3
InChIKeyBZSFQQJCDIUDJU-UHFFFAOYSA-N
XLogP3.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The IUPAC name of 14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (CID 53310395) is 14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.
What is the SMILES notation for 14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The canonical SMILES for 14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is CNc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1.
What is the InChIKey of 14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The InChIKey is BZSFQQJCDIUDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-20-15-5-3-12-4-6-18-17(19(24)16(12)8-15)7-13(9-21-18)14-10-22-23(2)11-14/h3-11,20H,1-2H3.
What are the key properties of 14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one has a molecular weight of 316.36 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(methylamino)-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is sourced from PubChem (CID 53310395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).