cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide

C12H14ClCsN4O2 — CID 177206627

IUPACcesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide
SMILESNC1=Nc2cnc(C(=O)Cl)cc2C2COCCN12.[CH3-].[Cs+]
InChIInChI=1S/C11H11ClN4O2.CH3.Cs/c12-10(17)7-3-6-8(4-14-7)15-11(13)16-1-2-18-5-9(6)16;;/h3-4,9H,1-2,5H2,(H2,13,15);1H3;/q;-1;+1
InChIKeyDVOZHLSFLBQFCY-UHFFFAOYSA-N
MW414.63 g/mol
LogP-1.75
Rot. Bonds1

About cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide

cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide (PubChem CID 177206627) has the molecular formula C12H14ClCsN4O2 and a molecular weight of 414.63 g/mol. Its IUPAC name is cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide.

Molecular Properties

Compound Namecesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide
PubChem CID177206627
Molecular FormulaC12H14ClCsN4O2
Molecular Weight414.63 g/mol
Exact Mass413.99
IUPAC Namecesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide
SMILESNC1=Nc2cnc(C(=O)Cl)cc2C2COCCN12.[CH3-].[Cs+]
InChIInChI=1S/C11H11ClN4O2.CH3.Cs/c12-10(17)7-3-6-8(4-14-7)15-11(13)16-1-2-18-5-9(6)16;;/h3-4,9H,1-2,5H2,(H2,13,15);1H3;/q;-1;+1
InChIKeyDVOZHLSFLBQFCY-UHFFFAOYSA-N
XLogP-1.75
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.63
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide with MolForge

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Related Compounds

methyl (11bS)-6-amino-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate
CID 177206710
(2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid
CID 177206668
methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate
CID 177206593
tert-butyl (3R)-3-(5-amino-2-methoxycarbonyl-4-pyridinyl)morpholine-4-carboxylate
CID 177204743
4-(3-amino-5-methyl-2-pyridinyl)morpholine-3-carboxamide
CID 83101058
tert-butyl 3-(5-aminopyrimidin-2-yl)morpholine-4-carboxylate
CID 172992700
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3R)-3-[5-(trifluoromethyl)pyrazin-2-yl]morpholin-4-yl]methanone
CID 164798620
4-morpholin-4-ylpyridine-2,5-dicarboxamide
CID 155353746
5-amino-2-morpholin-4-ylpyridine-3-carboxylic acid
CID 53213919
(5-chloropyrazin-2-yl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 107372202
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249
(5S)-5-(aminomethyl)-3-[4-(3-hydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 135215945

Frequently Asked Questions

What is the IUPAC name of cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide?
The IUPAC name of cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide (CID 177206627) is cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide.
What is the SMILES notation for cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide?
The canonical SMILES for cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide is NC1=Nc2cnc(C(=O)Cl)cc2C2COCCN12.[CH3-].[Cs+].
What is the InChIKey of cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide?
The InChIKey is DVOZHLSFLBQFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2.CH3.Cs/c12-10(17)7-3-6-8(4-14-7)15-11(13)16-1-2-18-5-9(6)16;;/h3-4,9H,1-2,5H2,(H2,13,15);1H3;/q;-1;+1.
What are the key properties of cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide?
cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide has a molecular weight of 414.63 g/mol, XLogP of -1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide is sourced from PubChem (CID 177206627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).