[6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate

C21H21N4O6P — CID 90772651

IUPAC[6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
SMILESCn1ncc(C2=CC=C(c3ccc4c(c3)CC3C(COP(=O)(O)O)OC(=O)N43)C=CC2)n1
InChIInChI=1S/C21H21N4O6P/c1-24-22-11-17(23-24)14-4-2-3-13(5-6-14)15-7-8-18-16(9-15)10-19-20(12-30-32(27,28)29)31-21(26)25(18)19/h2-3,5-9,11,19-20H,4,10,12H2,1H3,(H2,27,28,29)
InChIKeyONKZIQHFEYLSQI-UHFFFAOYSA-N
MW456.40 g/mol
LogP2.60
Rot. Bonds5

About [6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate

[6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate (PubChem CID 90772651) has the molecular formula C21H21N4O6P and a molecular weight of 456.40 g/mol. Its IUPAC name is [6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
PubChem CID90772651
Molecular FormulaC21H21N4O6P
Molecular Weight456.40 g/mol
Exact Mass456.12
IUPAC Name[6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
SMILESCn1ncc(C2=CC=C(c3ccc4c(c3)CC3C(COP(=O)(O)O)OC(=O)N43)C=CC2)n1
InChIInChI=1S/C21H21N4O6P/c1-24-22-11-17(23-24)14-4-2-3-13(5-6-14)15-7-8-18-16(9-15)10-19-20(12-30-32(27,28)29)31-21(26)25(18)19/h2-3,5-9,11,19-20H,4,10,12H2,1H3,(H2,27,28,29)
InChIKeyONKZIQHFEYLSQI-UHFFFAOYSA-N
XLogP2.60
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
CID 67987084
sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate
CID 59243409
3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91524182
3-(dimethylphosphoryloxymethyl)-6-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91234256
[(3R,3aS)-7-fluoro-1-oxo-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
CID 59243331
(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67987075
[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium
CID 70908382
6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(nitrosomethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91162427
N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid
CID 166826037
6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 90886772
disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 59243424
6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91061473

Frequently Asked Questions

What is the IUPAC name of [6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate (CID 90772651) is [6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate is Cn1ncc(C2=CC=C(c3ccc4c(c3)CC3C(COP(=O)(O)O)OC(=O)N43)C=CC2)n1.
What is the InChIKey of [6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The InChIKey is ONKZIQHFEYLSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N4O6P/c1-24-22-11-17(23-24)14-4-2-3-13(5-6-14)15-7-8-18-16(9-15)10-19-20(12-30-32(27,28)29)31-21(26)25(18)19/h2-3,5-9,11,19-20H,4,10,12H2,1H3,(H2,27,28,29).
What are the key properties of [6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
[6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate has a molecular weight of 456.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90772651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).