4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

C16H23IN4 — CID 167173701

IUPAC4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESC=C1C2CN(C(C)C)CCN2c2nc(I)c(C)cc2N1C
InChIInChI=1S/C16H23IN4/c1-10(2)20-6-7-21-14(9-20)12(4)19(5)13-8-11(3)15(17)18-16(13)21/h8,10,14H,4,6-7,9H2,1-3,5H3
InChIKeyYUSHECMGVAGWRY-UHFFFAOYSA-N
MW398.29 g/mol
LogP2.86
Rot. Bonds1

About 4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (PubChem CID 167173701) has the molecular formula C16H23IN4 and a molecular weight of 398.29 g/mol. Its IUPAC name is 4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.

Molecular Properties

Compound Name4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
PubChem CID167173701
Molecular FormulaC16H23IN4
Molecular Weight398.29 g/mol
Exact Mass398.10
IUPAC Name4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESC=C1C2CN(C(C)C)CCN2c2nc(I)c(C)cc2N1C
InChIInChI=1S/C16H23IN4/c1-10(2)20-6-7-21-14(9-20)12(4)19(5)13-8-11(3)15(17)18-16(13)21/h8,10,14H,4,6-7,9H2,1-3,5H3
InChIKeyYUSHECMGVAGWRY-UHFFFAOYSA-N
XLogP2.86
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The IUPAC name of 4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (CID 167173701) is 4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.
What is the SMILES notation for 4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The canonical SMILES for 4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is C=C1C2CN(C(C)C)CCN2c2nc(I)c(C)cc2N1C.
What is the InChIKey of 4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The InChIKey is YUSHECMGVAGWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IN4/c1-10(2)20-6-7-21-14(9-20)12(4)19(5)13-8-11(3)15(17)18-16(13)21/h8,10,14H,4,6-7,9H2,1-3,5H3.
What are the key properties of 4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene has a molecular weight of 398.29 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is sourced from PubChem (CID 167173701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).