5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile

C21H19ClN4O — CID 166645677

IUPAC5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile
SMILESN#Cc1c(C2(c3ccc(Cl)cc3)CC2)[nH]n2c(=O)c3c(nc12)CCCCC3
InChIInChI=1S/C21H19ClN4O/c22-14-8-6-13(7-9-14)21(10-11-21)18-16(12-23)19-24-17-5-3-1-2-4-15(17)20(27)26(19)25-18/h6-9,25H,1-5,10-11H2
InChIKeyVVTQBBAVDYKRFZ-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.90
Rot. Bonds2

About 5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile

5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile (PubChem CID 166645677) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile
PubChem CID166645677
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile
SMILESN#Cc1c(C2(c3ccc(Cl)cc3)CC2)[nH]n2c(=O)c3c(nc12)CCCCC3
InChIInChI=1S/C21H19ClN4O/c22-14-8-6-13(7-9-14)21(10-11-21)18-16(12-23)19-24-17-5-3-1-2-4-15(17)20(27)26(19)25-18/h6-9,25H,1-5,10-11H2
InChIKeyVVTQBBAVDYKRFZ-UHFFFAOYSA-N
XLogP3.90
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile with MolForge

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Related Compounds

2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 166645678
2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 166645682
N-(4-chlorophenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide
CID 50768718
N-(4-chlorophenyl)-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide
CID 18531489
8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid
CID 114514419
3-methyl-2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 656272
4-(4-chlorophenyl)-2-(methylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56933567
3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 123842621
3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile
CID 82611386
2-(2-chloro-6-oxopyrazin-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
CID 154759517
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4304195
11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 3613608

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile?
The IUPAC name of 5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile (CID 166645677) is 5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile.
What is the SMILES notation for 5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile?
The canonical SMILES for 5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile is N#Cc1c(C2(c3ccc(Cl)cc3)CC2)[nH]n2c(=O)c3c(nc12)CCCCC3.
What is the InChIKey of 5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile?
The InChIKey is VVTQBBAVDYKRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c22-14-8-6-13(7-9-14)21(10-11-21)18-16(12-23)19-24-17-5-3-1-2-4-15(17)20(27)26(19)25-18/h6-9,25H,1-5,10-11H2.
What are the key properties of 5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile?
5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile has a molecular weight of 378.86 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile is sourced from PubChem (CID 166645677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).