12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene

C21H15ClN2 — CID 12519145

IUPAC12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene
SMILESClc1cc2c3c(c1)C(c1ccccc1)=Nc1ccccc1N3CC2
InChIInChI=1S/C21H15ClN2/c22-16-12-15-10-11-24-19-9-5-4-8-18(19)23-20(17(13-16)21(15)24)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2
InChIKeyLMEHLPWCSULOKA-UHFFFAOYSA-N
MW330.82 g/mol
LogP5.52
Rot. Bonds1

About 12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene

12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene (PubChem CID 12519145) has the molecular formula C21H15ClN2 and a molecular weight of 330.82 g/mol. Its IUPAC name is 12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene.

Molecular Properties

Compound Name12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene
PubChem CID12519145
Molecular FormulaC21H15ClN2
Molecular Weight330.82 g/mol
Exact Mass330.09
IUPAC Name12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene
SMILESClc1cc2c3c(c1)C(c1ccccc1)=Nc1ccccc1N3CC2
InChIInChI=1S/C21H15ClN2/c22-16-12-15-10-11-24-19-9-5-4-8-18(19)23-20(17(13-16)21(15)24)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2
InChIKeyLMEHLPWCSULOKA-UHFFFAOYSA-N
XLogP5.52
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.82
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene?
The IUPAC name of 12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene (CID 12519145) is 12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene.
What is the SMILES notation for 12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene?
The canonical SMILES for 12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene is Clc1cc2c3c(c1)C(c1ccccc1)=Nc1ccccc1N3CC2.
What is the InChIKey of 12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene?
The InChIKey is LMEHLPWCSULOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2/c22-16-12-15-10-11-24-19-9-5-4-8-18(19)23-20(17(13-16)21(15)24)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2.
What are the key properties of 12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene?
12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene has a molecular weight of 330.82 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-9-phenyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene is sourced from PubChem (CID 12519145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).