phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

C20H23N5O — CID 3058734

IUPACphenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCC(C)=NNc1cc2c(nn1)CC1CCCC2N1C(=O)c1ccccc1
InChIInChI=1S/C20H23N5O/c1-13(2)21-23-19-12-16-17(22-24-19)11-15-9-6-10-18(16)25(15)20(26)14-7-4-3-5-8-14/h3-5,7-8,12,15,18H,6,9-11H2,1-2H3,(H,23,24)
InChIKeyMSAONQXHEKHGAY-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.58
Rot. Bonds3

About phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (PubChem CID 3058734) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
PubChem CID3058734
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Namephenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCC(C)=NNc1cc2c(nn1)CC1CCCC2N1C(=O)c1ccccc1
InChIInChI=1S/C20H23N5O/c1-13(2)21-23-19-12-16-17(22-24-19)11-15-9-6-10-18(16)25(15)20(26)14-7-4-3-5-8-14/h3-5,7-8,12,15,18H,6,9-11H2,1-2H3,(H,23,24)
InChIKeyMSAONQXHEKHGAY-UHFFFAOYSA-N
XLogP3.58
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone
CID 23453904
[(1S,5R)-2-methylidene-9-azabicyclo[3.3.1]nonan-9-yl]-phenylmethanone
CID 10977597
[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone
CID 102506692
4-[1-benzoyl-6-(4-methoxyphenyl)piperidin-2-yl]benzaldehyde
CID 126657946
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
9-(4-methylbenzoyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 134791897
(1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196669
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
(2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
CID 156610145
1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone
CID 155294421
(3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135264094
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The IUPAC name of phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (CID 3058734) is phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.
What is the SMILES notation for phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The canonical SMILES for phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is CC(C)=NNc1cc2c(nn1)CC1CCCC2N1C(=O)c1ccccc1.
What is the InChIKey of phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The InChIKey is MSAONQXHEKHGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-13(2)21-23-19-12-16-17(22-24-19)11-15-9-6-10-18(16)25(15)20(26)14-7-4-3-5-8-14/h3-5,7-8,12,15,18H,6,9-11H2,1-2H3,(H,23,24).
What are the key properties of phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone has a molecular weight of 349.44 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is sourced from PubChem (CID 3058734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).