(1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one

C14H19N3O — CID 22829267

IUPAC(1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one
SMILESCC=C1[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)C[C@@H](N)C2
InChIInChI=1S/C14H19N3O/c1-2-10-8-5-9(15)7-14(10,16)11-3-4-13(18)17-12(11)6-8/h2-4,8-9H,5-7,15-16H2,1H3,(H,17,18)/t8-,9-,14+/m0/s1
InChIKeyJKVIGBNMUCFOKZ-UINNMSKDSA-N
MW245.33 g/mol
LogP0.77
Rot. Bonds

About (1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one

(1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one (PubChem CID 22829267) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one.

Molecular Properties

Compound Name(1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one
PubChem CID22829267
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one
SMILESCC=C1[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)C[C@@H](N)C2
InChIInChI=1S/C14H19N3O/c1-2-10-8-5-9(15)7-14(10,16)11-3-4-13(18)17-12(11)6-8/h2-4,8-9H,5-7,15-16H2,1H3,(H,17,18)/t8-,9-,14+/m0/s1
InChIKeyJKVIGBNMUCFOKZ-UINNMSKDSA-N
XLogP0.77
TPSA84.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one?
The IUPAC name of (1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one (CID 22829267) is (1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one.
What is the SMILES notation for (1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one?
The canonical SMILES for (1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one is CC=C1[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)C[C@@H](N)C2.
What is the InChIKey of (1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one?
The InChIKey is JKVIGBNMUCFOKZ-UINNMSKDSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-10-8-5-9(15)7-14(10,16)11-3-4-13(18)17-12(11)6-8/h2-4,8-9H,5-7,15-16H2,1H3,(H,17,18)/t8-,9-,14+/m0/s1.
What are the key properties of (1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one?
(1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one has a molecular weight of 245.33 g/mol, XLogP of 0.77, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11S)-1,11-diamino-13-ethylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one is sourced from PubChem (CID 22829267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).