(1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene

C17H23N3 — CID 168721617

IUPAC(1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene
SMILESc1ccc2c(c1)C[C@H]1NCC[C@@]23CC2NNCC2CC13
InChIInChI=1S/C17H23N3/c1-2-4-13-11(3-1)8-15-14-7-12-10-19-20-16(12)9-17(13,14)5-6-18-15/h1-4,12,14-16,18-20H,5-10H2/t12?,14?,15-,16?,17-/m1/s1
InChIKeyBQYYDYYVXVSBCB-YDYIFSBISA-N
MW269.39 g/mol
LogP1.35
Rot. Bonds

About (1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene

(1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene (PubChem CID 168721617) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is (1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene.

Molecular Properties

Compound Name(1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene
PubChem CID168721617
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name(1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene
SMILESc1ccc2c(c1)C[C@H]1NCC[C@@]23CC2NNCC2CC13
InChIInChI=1S/C17H23N3/c1-2-4-13-11(3-1)8-15-14-7-12-10-19-20-16(12)9-17(13,14)5-6-18-15/h1-4,12,14-16,18-20H,5-10H2/t12?,14?,15-,16?,17-/m1/s1
InChIKeyBQYYDYYVXVSBCB-YDYIFSBISA-N
XLogP1.35
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene?
The IUPAC name of (1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene (CID 168721617) is (1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene.
What is the SMILES notation for (1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene?
The canonical SMILES for (1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene is c1ccc2c(c1)C[C@H]1NCC[C@@]23CC2NNCC2CC13.
What is the InChIKey of (1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene?
The InChIKey is BQYYDYYVXVSBCB-YDYIFSBISA-N. The full InChI is InChI=1S/C17H23N3/c1-2-4-13-11(3-1)8-15-14-7-12-10-19-20-16(12)9-17(13,14)5-6-18-15/h1-4,12,14-16,18-20H,5-10H2/t12?,14?,15-,16?,17-/m1/s1.
What are the key properties of (1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene?
(1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene has a molecular weight of 269.39 g/mol, XLogP of 1.35, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12,14,16-triene is sourced from PubChem (CID 168721617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).