4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene

C22H21N3 — CID 122644833

IUPAC4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
SMILESCC(C)N1c2ccc(-c3ccccc3)nc2N2c3ccccc3CC21
InChIInChI=1S/C22H21N3/c1-15(2)24-20-13-12-18(16-8-4-3-5-9-16)23-22(20)25-19-11-7-6-10-17(19)14-21(24)25/h3-13,15,21H,14H2,1-2H3
InChIKeyWUDPVZGCNCIERP-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.00
Rot. Bonds2

About 4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene

4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene (PubChem CID 122644833) has the molecular formula C22H21N3 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene.

Molecular Properties

Compound Name4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
PubChem CID122644833
Molecular FormulaC22H21N3
Molecular Weight327.43 g/mol
Exact Mass327.17
IUPAC Name4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
SMILESCC(C)N1c2ccc(-c3ccccc3)nc2N2c3ccccc3CC21
InChIInChI=1S/C22H21N3/c1-15(2)24-20-13-12-18(16-8-4-3-5-9-16)23-22(20)25-19-11-7-6-10-17(19)14-21(24)25/h3-13,15,21H,14H2,1-2H3
InChIKeyWUDPVZGCNCIERP-UHFFFAOYSA-N
XLogP5.00
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?
The IUPAC name of 4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene (CID 122644833) is 4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene.
What is the SMILES notation for 4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?
The canonical SMILES for 4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene is CC(C)N1c2ccc(-c3ccccc3)nc2N2c3ccccc3CC21.
What is the InChIKey of 4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?
The InChIKey is WUDPVZGCNCIERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3/c1-15(2)24-20-13-12-18(16-8-4-3-5-9-16)23-22(20)25-19-11-7-6-10-17(19)14-21(24)25/h3-13,15,21H,14H2,1-2H3.
What are the key properties of 4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?
4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene has a molecular weight of 327.43 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene is sourced from PubChem (CID 122644833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).