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

C21H22IN — CID 174306764

IUPAC8-(iodomethyl)-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene
SMILESICN1Cc2ccccc2C2=C(CCCCC2)c2ccccc21
InChIInChI=1S/C21H22IN/c22-15-23-14-16-8-4-5-9-17(16)18-10-2-1-3-11-19(18)20-12-6-7-13-21(20)23/h4-9,12-13H,1-3,10-11,14-15H2
InChIKeyYLSSQDGYLTYVCN-UHFFFAOYSA-N
MW415.32 g/mol
LogP6.27
Rot. Bonds1

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

8-(iodomethyl)-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene (PubChem CID 174306764) has the molecular formula C21H22IN and a molecular weight of 415.32 g/mol. Its IUPAC name is 8-(iodomethyl)-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene.

Molecular Properties

Compound Name8-(iodomethyl)-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene
PubChem CID174306764
Molecular FormulaC21H22IN
Molecular Weight415.32 g/mol
Exact Mass415.08
IUPAC Name8-(iodomethyl)-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene
SMILESICN1Cc2ccccc2C2=C(CCCCC2)c2ccccc21
InChIInChI=1S/C21H22IN/c22-15-23-14-16-8-4-5-9-17(16)18-10-2-1-3-11-19(18)20-12-6-7-13-21(20)23/h4-9,12-13H,1-3,10-11,14-15H2
InChIKeyYLSSQDGYLTYVCN-UHFFFAOYSA-N
XLogP6.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene
CID 174304934
14-methyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),8,10,12,16,18-heptaene
CID 171814428
6,7,8,9,10,11,12,13,14,15-decahydro-5H-cyclododeca[a]indene
CID 14952510
4-cyclopropylidene-2,3-dihydro-1H-naphthalene
CID 71426688
1-(2-iodoethyl)-2,3-dihydroindole
CID 131082836
2-(aminomethyl)-3H-isoindol-1-one
CID 143012246
methanol;2,3,4,9-tetrahydro-1H-fluorene
CID 172707139
2-(cyclopentylmethyl)-3H-isoindol-1-imine
CID 43371148
5-hydroxy-6H-phenanthridine
CID 89177701
3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid
CID 114337384
2-(2,3-dihydroindol-1-ylmethyl)isoindole-1,3-dione
CID 21204263
2-[2-[2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-6-yl]ethyl]-3H-isoindol-1-one
CID 166071547

Frequently Asked Questions

What is the IUPAC name of 8-(iodomethyl)-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene?
The IUPAC name of 8-(iodomethyl)-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene (CID 174306764) is 8-(iodomethyl)-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-(iodomethyl)-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene?
The canonical SMILES for 8-(iodomethyl)-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene is ICN1Cc2ccccc2C2=C(CCCCC2)c2ccccc21.
What is the InChIKey of 8-(iodomethyl)-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene?
The InChIKey is YLSSQDGYLTYVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN/c22-15-23-14-16-8-4-5-9-17(16)18-10-2-1-3-11-19(18)20-12-6-7-13-21(20)23/h4-9,12-13H,1-3,10-11,14-15H2.
What are the key properties of 8-(iodomethyl)-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene?
8-(iodomethyl)-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene has a molecular weight of 415.32 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(iodomethyl)-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene is sourced from PubChem (CID 174306764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).