methyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one

C16H18N4O4 — CID 142470615

IUPACmethyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one
SMILESCOC=O.O=C1N2Cc3[nH]ncc3C(C2)N1OCc1ccccc1
InChIInChI=1S/C14H14N4O2.C2H4O2/c19-14-17-7-12-11(6-15-16-12)13(8-17)18(14)20-9-10-4-2-1-3-5-10;1-4-2-3/h1-6,13H,7-9H2,(H,15,16);2H,1H3
InChIKeyLSXFAMYNQQDLEM-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.62
Rot. Bonds4

About methyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one

methyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one (PubChem CID 142470615) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one.

Molecular Properties

Compound Namemethyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one
PubChem CID142470615
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Namemethyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one
SMILESCOC=O.O=C1N2Cc3[nH]ncc3C(C2)N1OCc1ccccc1
InChIInChI=1S/C14H14N4O2.C2H4O2/c19-14-17-7-12-11(6-15-16-12)13(8-17)18(14)20-9-10-4-2-1-3-5-10;1-4-2-3/h1-6,13H,7-9H2,(H,15,16);2H,1H3
InChIKeyLSXFAMYNQQDLEM-UHFFFAOYSA-N
XLogP1.62
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one
CID 68925768
ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 144936982
3-methyl-10-phenylmethoxy-3,4,5,8,10-pentazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
CID 69345757
N-hydroxy-N'-methylmethanimidamide;methanol;2-(9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl)acetaldehyde
CID 142470544
2-[(1S)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]propan-2-ylcarbamic acid
CID 91472260
(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 135376539
(1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 68929511
(1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 135376318
10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,4,6-trien-9-one
CID 142675510
(1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 135207310
4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one
CID 135376530
(6R)-5-ethyl-7-phenylmethoxy-1,7-diazabicyclo[4.2.1]nonan-8-one
CID 155352649

Frequently Asked Questions

What is the IUPAC name of methyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one?
The IUPAC name of methyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one (CID 142470615) is methyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one.
What is the SMILES notation for methyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one?
The canonical SMILES for methyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one is COC=O.O=C1N2Cc3[nH]ncc3C(C2)N1OCc1ccccc1.
What is the InChIKey of methyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one?
The InChIKey is LSXFAMYNQQDLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2.C2H4O2/c19-14-17-7-12-11(6-15-16-12)13(8-17)18(14)20-9-10-4-2-1-3-5-10;1-4-2-3/h1-6,13H,7-9H2,(H,15,16);2H,1H3.
What are the key properties of methyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one?
methyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one has a molecular weight of 330.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one is sourced from PubChem (CID 142470615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).