8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one

C15H10ClN5O — CID 135994397

IUPAC8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
SMILESCc1nc2nc3cc[nH]c(=O)c3c(-c3cccc(Cl)c3)n2n1
InChIInChI=1S/C15H10ClN5O/c1-8-18-15-19-11-5-6-17-14(22)12(11)13(21(15)20-8)9-3-2-4-10(16)7-9/h2-7H,1H3,(H,17,22)
InChIKeyITOHIQIIVBFJML-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.59
Rot. Bonds1

About 8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one

8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one (PubChem CID 135994397) has the molecular formula C15H10ClN5O and a molecular weight of 311.73 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one.

Molecular Properties

Compound Name8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
PubChem CID135994397
Molecular FormulaC15H10ClN5O
Molecular Weight311.73 g/mol
Exact Mass311.06
IUPAC Name8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
SMILESCc1nc2nc3cc[nH]c(=O)c3c(-c3cccc(Cl)c3)n2n1
InChIInChI=1S/C15H10ClN5O/c1-8-18-15-19-11-5-6-17-14(22)12(11)13(21(15)20-8)9-3-2-4-10(16)7-9/h2-7H,1H3,(H,17,22)
InChIKeyITOHIQIIVBFJML-UHFFFAOYSA-N
XLogP2.59
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3-methoxyphenyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 135994379
5-(3-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 121360083
8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 43864881
2-(3-chlorophenyl)-1H-pyridin-4-one
CID 53229265
6-(3-chlorophenyl)-2-methylpyridazin-3-one
CID 102592574
2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 146654884
3-chloro-2-(3-chlorophenyl)-1H-pyrrole
CID 175142678
5,6-bis(3-chlorophenyl)-1,4-dihydropyrazine-2,3-dione
CID 132588453
4-(3-chlorophenyl)-5-methyl-2-phenyl-1H-pyrimidin-6-one
CID 135453967
2-(3-chlorophenyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 10540006
8-methyl-6-phenyl-2H-2,7-naphthyridin-1-one
CID 11948308
5-(3-chlorophenyl)-2-methyl-1H-pyrimidin-6-one
CID 117260709

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The IUPAC name of 8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one (CID 135994397) is 8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one.
What is the SMILES notation for 8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The canonical SMILES for 8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one is Cc1nc2nc3cc[nH]c(=O)c3c(-c3cccc(Cl)c3)n2n1.
What is the InChIKey of 8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The InChIKey is ITOHIQIIVBFJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O/c1-8-18-15-19-11-5-6-17-14(22)12(11)13(21(15)20-8)9-3-2-4-10(16)7-9/h2-7H,1H3,(H,17,22).
What are the key properties of 8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one has a molecular weight of 311.73 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one is sourced from PubChem (CID 135994397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).