(1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one

C12H15N5O3 — CID 170213406

IUPAC(1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one
SMILESCC[C@@]12COc3nc(=O)c(C)cn3[C@@H](C[C@@H]1N=[N+]=[N-])O2
InChIInChI=1S/C12H15N5O3/c1-3-12-6-19-11-14-10(18)7(2)5-17(11)9(20-12)4-8(12)15-16-13/h5,8-9H,3-4,6H2,1-2H3/t8-,9+,12+/m0/s1
InChIKeyURAWHQJLORYZMV-YGOYTEALSA-N
MW277.28 g/mol
LogP1.69
Rot. Bonds2

About (1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one

(1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one (PubChem CID 170213406) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is (1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one.

Molecular Properties

Compound Name(1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one
PubChem CID170213406
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name(1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one
SMILESCC[C@@]12COc3nc(=O)c(C)cn3[C@@H](C[C@@H]1N=[N+]=[N-])O2
InChIInChI=1S/C12H15N5O3/c1-3-12-6-19-11-14-10(18)7(2)5-17(11)9(20-12)4-8(12)15-16-13/h5,8-9H,3-4,6H2,1-2H3/t8-,9+,12+/m0/s1
InChIKeyURAWHQJLORYZMV-YGOYTEALSA-N
XLogP1.69
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one?
The IUPAC name of (1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one (CID 170213406) is (1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one.
What is the SMILES notation for (1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one?
The canonical SMILES for (1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one is CC[C@@]12COc3nc(=O)c(C)cn3[C@@H](C[C@@H]1N=[N+]=[N-])O2.
What is the InChIKey of (1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one?
The InChIKey is URAWHQJLORYZMV-YGOYTEALSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-3-12-6-19-11-14-10(18)7(2)5-17(11)9(20-12)4-8(12)15-16-13/h5,8-9H,3-4,6H2,1-2H3/t8-,9+,12+/m0/s1.
What are the key properties of (1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one?
(1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one has a molecular weight of 277.28 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S)-11-azido-10-ethyl-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one is sourced from PubChem (CID 170213406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).