2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane — IUPAC name, SMILES, InChIKey & properties

Name: 2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane

2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane (PubChem CID 158421968) has the molecular formula C106H187N15O and a molecular weight of 1687.77 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name	2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane
PubChem CID	158421968
Molecular Formula	C106H187N15O
Molecular Weight	1687.77 g/mol
Exact Mass	1686.50
IUPAC Name	2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane
SMILES	C1=CC2CCCC1N2.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CCC(C1)N2.C1CC2CCC(C1)N2.C1CC2CCC(C2)N1.C1CC2CCC1CN2.C1CC2CCN(C1)C2.C1CC2CCN(C1)C2.C1CC2CCN(C1)C2.C1CC2CNC(C1)C2.C1CC2CNC1CO2.C1CC2CNCC1C2.C1NCC2CC1C2.c1ccc2c(c1)C1CCC2NC1
InChI	InChI=1S/C11H13N.10C7H13N.C7H11N.C6H11NO.2C6H11N/c1-2-4-10-9(3-1)8-5-6-11(10)12-7-8;1-3-7-4-2-6(1)5-8-7;1-2-7-3-6(1)4-8-5-7;1-2-7-5-6(1)3-4-8-7;31-2-7-3-5-8(4-1)6-7;1-2-6-4-7(3-1)8-5-6;41-2-6-4-5-7(3-1)8-6;1-2-6-3-7-5(1)4-8-6;1-5-2-6(1)4-7-3-5;1-2-6-3-5(1)4-7-6/h1-4,8,11-12H,5-7H2;36-8H,1-5H2;37H,1-6H2;46-8H,1-5H2;4-8H,1-3H2;5-7H,1-4H2;25-7H,1-4H2
InChIKey	HAPBNUGCAOYJOM-UHFFFAOYSA-N
XLogP	16.42
TPSA	163.31 Å²
H-Bond Donors	12
H-Bond Acceptors	16
Rotatable Bonds
Heavy Atoms	122
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1687.77
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane?

The IUPAC name of 2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane (CID 158421968) is 2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane.

What is the SMILES notation for 2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane?

The canonical SMILES for 2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane is C1=CC2CCCC1N2.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CCC(C1)N2.C1CC2CCC(C1)N2.C1CC2CCC(C2)N1.C1CC2CCC1CN2.C1CC2CCN(C1)C2.C1CC2CCN(C1)C2.C1CC2CCN(C1)C2.C1CC2CNC(C1)C2.C1CC2CNC1CO2.C1CC2CNCC1C2.C1NCC2CC1C2.c1ccc2c(c1)C1CCC2NC1.

What is the InChIKey of 2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane?

The InChIKey is HAPBNUGCAOYJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.10C7H13N.C7H11N.C6H11NO.2C6H11N/c1-2-4-10-9(3-1)8-5-6-11(10)12-7-8;1-3-7-4-2-6(1)5-8-7;1-2-7-3-6(1)4-8-5-7;1-2-7-5-6(1)3-4-8-7;3*1-2-7-3-5-8(4-1)6-7;1-2-6-4-7(3-1)8-5-6;4*1-2-6-4-5-7(3-1)8-6;1-2-6-3-7-5(1)4-8-6;1-5-2-6(1)4-7-3-5;1-2-6-3-5(1)4-7-6/h1-4,8,11-12H,5-7H2;3*6-8H,1-5H2;3*7H,1-6H2;4*6-8H,1-5H2;4-8H,1-3H2;5-7H,1-4H2;2*5-7H,1-4H2.

What are the key properties of 2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane?

Where does this data come from?

All data for 2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;tris(1-azabicyclo[3.2.1]octane);2-azabicyclo[2.2.2]octane;2-azabicyclo[3.2.1]octane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;tris(8-azabicyclo[3.2.1]octane);8-azabicyclo[3.2.1]oct-6-ene;9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2-oxa-5-azabicyclo[2.2.2]octane is sourced from PubChem (CID 158421968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).