(3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

C11H11N3O2 — CID 68785312

IUPAC(3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESNC[C@H]1Cn2c(=O)ccc3nccc(c32)O1
InChIInChI=1S/C11H11N3O2/c12-5-7-6-14-10(15)2-1-8-11(14)9(16-7)3-4-13-8/h1-4,7H,5-6,12H2/t7-/m0/s1
InChIKeyMAJGYFKSEFUTPP-ZETCQYMHSA-N
MW217.23 g/mol
LogP0.12
Rot. Bonds1

About (3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

(3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (PubChem CID 68785312) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
PubChem CID68785312
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name(3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESNC[C@H]1Cn2c(=O)ccc3nccc(c32)O1
InChIInChI=1S/C11H11N3O2/c12-5-7-6-14-10(15)2-1-8-11(14)9(16-7)3-4-13-8/h1-4,7H,5-6,12H2/t7-/m0/s1
InChIKeyMAJGYFKSEFUTPP-ZETCQYMHSA-N
XLogP0.12
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The IUPAC name of (3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (CID 68785312) is (3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.
What is the SMILES notation for (3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The canonical SMILES for (3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is NC[C@H]1Cn2c(=O)ccc3nccc(c32)O1.
What is the InChIKey of (3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The InChIKey is MAJGYFKSEFUTPP-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-5-7-6-14-10(15)2-1-8-11(14)9(16-7)3-4-13-8/h1-4,7H,5-6,12H2/t7-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
(3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one has a molecular weight of 217.23 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is sourced from PubChem (CID 68785312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).