(1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

C21H17N — CID 53383667

IUPAC(1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
SMILESc1ccc(N2[C@@H]3c4ccccc4C[C@H]2c2ccccc23)cc1
InChIInChI=1S/C21H17N/c1-2-9-16(10-3-1)22-20-14-15-8-4-5-11-17(15)21(22)19-13-7-6-12-18(19)20/h1-13,20-21H,14H2/t20-,21+/m0/s1
InChIKeyNKZAQLVMEKCKTB-LEWJYISDSA-N
MW283.37 g/mol
LogP4.89
Rot. Bonds1

About (1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

(1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene (PubChem CID 53383667) has the molecular formula C21H17N and a molecular weight of 283.37 g/mol. Its IUPAC name is (1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene.

Molecular Properties

Compound Name(1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
PubChem CID53383667
Molecular FormulaC21H17N
Molecular Weight283.37 g/mol
Exact Mass283.14
IUPAC Name(1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
SMILESc1ccc(N2[C@@H]3c4ccccc4C[C@H]2c2ccccc23)cc1
InChIInChI=1S/C21H17N/c1-2-9-16(10-3-1)22-20-14-15-8-4-5-11-17(15)21(22)19-13-7-6-12-18(19)20/h1-13,20-21H,14H2/t20-,21+/m0/s1
InChIKeyNKZAQLVMEKCKTB-LEWJYISDSA-N
XLogP4.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The IUPAC name of (1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene (CID 53383667) is (1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene.
What is the SMILES notation for (1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The canonical SMILES for (1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene is c1ccc(N2[C@@H]3c4ccccc4C[C@H]2c2ccccc23)cc1.
What is the InChIKey of (1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The InChIKey is NKZAQLVMEKCKTB-LEWJYISDSA-N. The full InChI is InChI=1S/C21H17N/c1-2-9-16(10-3-1)22-20-14-15-8-4-5-11-17(15)21(22)19-13-7-6-12-18(19)20/h1-13,20-21H,14H2/t20-,21+/m0/s1.
What are the key properties of (1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
(1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene has a molecular weight of 283.37 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-16-phenyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene is sourced from PubChem (CID 53383667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).