8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene

C20H20IN — CID 174304934

IUPAC8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene
SMILESIN1Cc2ccccc2C2=C(CCCCC2)c2ccccc21
InChIInChI=1S/C20H20IN/c21-22-14-15-8-4-5-9-16(15)17-10-2-1-3-11-18(17)19-12-6-7-13-20(19)22/h4-9,12-13H,1-3,10-11,14H2
InChIKeyCWXLTXGPIHJVIS-UHFFFAOYSA-N
MW401.29 g/mol
LogP6.23
Rot. Bonds

About 8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene

8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene (PubChem CID 174304934) has the molecular formula C20H20IN and a molecular weight of 401.29 g/mol. Its IUPAC name is 8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene.

Molecular Properties

Compound Name8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene
PubChem CID174304934
Molecular FormulaC20H20IN
Molecular Weight401.29 g/mol
Exact Mass401.06
IUPAC Name8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene
SMILESIN1Cc2ccccc2C2=C(CCCCC2)c2ccccc21
InChIInChI=1S/C20H20IN/c21-22-14-15-8-4-5-9-16(15)17-10-2-1-3-11-18(17)19-12-6-7-13-20(19)22/h4-9,12-13H,1-3,10-11,14H2
InChIKeyCWXLTXGPIHJVIS-UHFFFAOYSA-N
XLogP6.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

8-(iodomethyl)-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene
CID 174306764
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CID 171814428
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CID 89177701
4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine
CID 170253488
1,2,3,4-tetrahydronaphthalene
CID 174531863
9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,13(17),14-hexaene
CID 69216825

Frequently Asked Questions

What is the IUPAC name of 8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene?
The IUPAC name of 8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene (CID 174304934) is 8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene.
What is the SMILES notation for 8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene?
The canonical SMILES for 8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene is IN1Cc2ccccc2C2=C(CCCCC2)c2ccccc21.
What is the InChIKey of 8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene?
The InChIKey is CWXLTXGPIHJVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN/c21-22-14-15-8-4-5-9-16(15)17-10-2-1-3-11-18(17)19-12-6-7-13-20(19)22/h4-9,12-13H,1-3,10-11,14H2.
What are the key properties of 8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene?
8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene has a molecular weight of 401.29 g/mol, XLogP of 6.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene is sourced from PubChem (CID 174304934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).