(1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene

C22H19N — CID 102465591

IUPAC(1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene
SMILESC1=C[C@H]2C[C@@H]1[C@@H]1c3[nH]c4ccccc4c3[C@@H](c3ccccc3)[C@@H]12
InChIInChI=1S/C22H19N/c1-2-6-13(7-3-1)18-19-14-10-11-15(12-14)20(19)22-21(18)16-8-4-5-9-17(16)23-22/h1-11,14-15,18-20,23H,12H2/t14-,15+,18-,19-,20-/m0/s1
InChIKeyQKALVUFZYMRRKD-DOKOSKEHSA-N
MW297.40 g/mol
LogP5.22
Rot. Bonds1

About (1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene

(1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene (PubChem CID 102465591) has the molecular formula C22H19N and a molecular weight of 297.40 g/mol. Its IUPAC name is (1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene.

Molecular Properties

Compound Name(1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene
PubChem CID102465591
Molecular FormulaC22H19N
Molecular Weight297.40 g/mol
Exact Mass297.15
IUPAC Name(1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene
SMILESC1=C[C@H]2C[C@@H]1[C@@H]1c3[nH]c4ccccc4c3[C@@H](c3ccccc3)[C@@H]12
InChIInChI=1S/C22H19N/c1-2-6-13(7-3-1)18-19-14-10-11-15(12-14)20(19)22-21(18)16-8-4-5-9-17(16)23-22/h1-11,14-15,18-20,23H,12H2/t14-,15+,18-,19-,20-/m0/s1
InChIKeyQKALVUFZYMRRKD-DOKOSKEHSA-N
XLogP5.22
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.40
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene?
The IUPAC name of (1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene (CID 102465591) is (1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene.
What is the SMILES notation for (1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene?
The canonical SMILES for (1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene is C1=C[C@H]2C[C@@H]1[C@@H]1c3[nH]c4ccccc4c3[C@@H](c3ccccc3)[C@@H]12.
What is the InChIKey of (1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene?
The InChIKey is QKALVUFZYMRRKD-DOKOSKEHSA-N. The full InChI is InChI=1S/C22H19N/c1-2-6-13(7-3-1)18-19-14-10-11-15(12-14)20(19)22-21(18)16-8-4-5-9-17(16)23-22/h1-11,14-15,18-20,23H,12H2/t14-,15+,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene?
(1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene has a molecular weight of 297.40 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,12R,13S,14R)-12-phenyl-4-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadeca-3(11),5,7,9,15-pentaene is sourced from PubChem (CID 102465591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).