9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene

C20H17ClN4 — CID 158648130

IUPAC9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene
SMILESCC1=C2N=C(c3ccccc3Cl)c3cc(C4CC4)ncc3NC2=NC1
InChIInChI=1S/C20H17ClN4/c1-11-9-23-20-18(11)25-19(13-4-2-3-5-15(13)21)14-8-16(12-6-7-12)22-10-17(14)24-20/h2-5,8,10,12H,6-7,9H2,1H3,(H,23,24)
InChIKeyMUVFVDNHOMVLGF-UHFFFAOYSA-N
MW348.84 g/mol
LogP4.56
Rot. Bonds2

About 9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene

9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene (PubChem CID 158648130) has the molecular formula C20H17ClN4 and a molecular weight of 348.84 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene.

Molecular Properties

Compound Name9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene
PubChem CID158648130
Molecular FormulaC20H17ClN4
Molecular Weight348.84 g/mol
Exact Mass348.11
IUPAC Name9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene
SMILESCC1=C2N=C(c3ccccc3Cl)c3cc(C4CC4)ncc3NC2=NC1
InChIInChI=1S/C20H17ClN4/c1-11-9-23-20-18(11)25-19(13-4-2-3-5-15(13)21)14-8-16(12-6-7-12)22-10-17(14)24-20/h2-5,8,10,12H,6-7,9H2,1H3,(H,23,24)
InChIKeyMUVFVDNHOMVLGF-UHFFFAOYSA-N
XLogP4.56
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene?
The IUPAC name of 9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene (CID 158648130) is 9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene.
What is the SMILES notation for 9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene?
The canonical SMILES for 9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene is CC1=C2N=C(c3ccccc3Cl)c3cc(C4CC4)ncc3NC2=NC1.
What is the InChIKey of 9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene?
The InChIKey is MUVFVDNHOMVLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4/c1-11-9-23-20-18(11)25-19(13-4-2-3-5-15(13)21)14-8-16(12-6-7-12)22-10-17(14)24-20/h2-5,8,10,12H,6-7,9H2,1H3,(H,23,24).
What are the key properties of 9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene?
9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene has a molecular weight of 348.84 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene is sourced from PubChem (CID 158648130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).