methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate

C11H13IN5O3P — CID 178107312

IUPACmethyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate
SMILESCOC(=O)c1nc2c3c(nn(PI)c3n1)OC[C@@H](C)N2C
InChIInChI=1S/C11H13IN5O3P/c1-5-4-20-10-6-8(16(5)2)13-7(11(18)19-3)14-9(6)17(15-10)21-12/h5,21H,4H2,1-3H3/t5-/m1/s1
InChIKeyOHLOEIFVQFVJKQ-RXMQYKEDSA-N
MW421.14 g/mol
LogP1.62
Rot. Bonds2

About methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate

methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate (PubChem CID 178107312) has the molecular formula C11H13IN5O3P and a molecular weight of 421.14 g/mol. Its IUPAC name is methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate.

Molecular Properties

Compound Namemethyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate
PubChem CID178107312
Molecular FormulaC11H13IN5O3P
Molecular Weight421.14 g/mol
Exact Mass420.98
IUPAC Namemethyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate
SMILESCOC(=O)c1nc2c3c(nn(PI)c3n1)OC[C@@H](C)N2C
InChIInChI=1S/C11H13IN5O3P/c1-5-4-20-10-6-8(16(5)2)13-7(11(18)19-3)14-9(6)17(15-10)21-12/h5,21H,4H2,1-3H3/t5-/m1/s1
InChIKeyOHLOEIFVQFVJKQ-RXMQYKEDSA-N
XLogP1.62
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.14
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate?
The IUPAC name of methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate (CID 178107312) is methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate.
What is the SMILES notation for methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate?
The canonical SMILES for methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate is COC(=O)c1nc2c3c(nn(PI)c3n1)OC[C@@H](C)N2C.
What is the InChIKey of methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate?
The InChIKey is OHLOEIFVQFVJKQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H13IN5O3P/c1-5-4-20-10-6-8(16(5)2)13-7(11(18)19-3)14-9(6)17(15-10)21-12/h5,21H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate?
methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate has a molecular weight of 421.14 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate is sourced from PubChem (CID 178107312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).