2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one

C16H15ClN6O — CID 135998620

IUPAC2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one
SMILESC=C1C2=C(Nc3nnnn3C2c2ccc(Cl)cc2)C(=O)N1CCC
InChIInChI=1S/C16H15ClN6O/c1-3-8-22-9(2)12-13(15(22)24)18-16-19-20-21-23(16)14(12)10-4-6-11(17)7-5-10/h4-7,14H,2-3,8H2,1H3,(H,18,19,21)
InChIKeyICGXLPAKWWSJJU-UHFFFAOYSA-N
MW342.79 g/mol
LogP2.36
Rot. Bonds3

About 2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one

2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one (PubChem CID 135998620) has the molecular formula C16H15ClN6O and a molecular weight of 342.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one
PubChem CID135998620
Molecular FormulaC16H15ClN6O
Molecular Weight342.79 g/mol
Exact Mass342.10
IUPAC Name2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one
SMILESC=C1C2=C(Nc3nnnn3C2c2ccc(Cl)cc2)C(=O)N1CCC
InChIInChI=1S/C16H15ClN6O/c1-3-8-22-9(2)12-13(15(22)24)18-16-19-20-21-23(16)14(12)10-4-6-11(17)7-5-10/h4-7,14H,2-3,8H2,1H3,(H,18,19,21)
InChIKeyICGXLPAKWWSJJU-UHFFFAOYSA-N
XLogP2.36
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one with MolForge

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Related Compounds

8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one
CID 141278456
heptyl (7S)-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719954
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
(7R)-N-benzyl-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136743232
(7S)-N-benzyl-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845428
(6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135730373
10-(4-chlorophenyl)-8-(4-ethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715416
(8R)-8-(4-chlorophenyl)-10-methyl-12-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135968778
(7R)-7-(4-chlorophenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 993218
9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826463
(8R)-8-(4-tert-butylphenyl)-10-(4-chlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136822637
methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075592

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one?
The IUPAC name of 2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one (CID 135998620) is 2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one is C=C1C2=C(Nc3nnnn3C2c2ccc(Cl)cc2)C(=O)N1CCC.
What is the InChIKey of 2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one?
The InChIKey is ICGXLPAKWWSJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O/c1-3-8-22-9(2)12-13(15(22)24)18-16-19-20-21-23(16)14(12)10-4-6-11(17)7-5-10/h4-7,14H,2-3,8H2,1H3,(H,18,19,21).
What are the key properties of 2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one?
2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one has a molecular weight of 342.79 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one is sourced from PubChem (CID 135998620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).