N-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine

C11H13N5O — CID 70893959

IUPACN-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine
SMILESCCNc1ncc2c(n1)-c1nonc1CCC2
InChIInChI=1S/C11H13N5O/c1-2-12-11-13-6-7-4-3-5-8-10(9(7)14-11)16-17-15-8/h6H,2-5H2,1H3,(H,12,13,14)
InChIKeyFJIOJFBFYUGVPF-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.45
Rot. Bonds2

About N-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine

N-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine (PubChem CID 70893959) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is N-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine.

Molecular Properties

Compound NameN-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine
PubChem CID70893959
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC NameN-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine
SMILESCCNc1ncc2c(n1)-c1nonc1CCC2
InChIInChI=1S/C11H13N5O/c1-2-12-11-13-6-7-4-3-5-8-10(9(7)14-11)16-17-15-8/h6H,2-5H2,1H3,(H,12,13,14)
InChIKeyFJIOJFBFYUGVPF-UHFFFAOYSA-N
XLogP1.45
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine?
The IUPAC name of N-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine (CID 70893959) is N-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine.
What is the SMILES notation for N-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine?
The canonical SMILES for N-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine is CCNc1ncc2c(n1)-c1nonc1CCC2.
What is the InChIKey of N-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine?
The InChIKey is FJIOJFBFYUGVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-2-12-11-13-6-7-4-3-5-8-10(9(7)14-11)16-17-15-8/h6H,2-5H2,1H3,(H,12,13,14).
What are the key properties of N-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine?
N-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine has a molecular weight of 231.26 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-oxa-3,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-13-amine is sourced from PubChem (CID 70893959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).