3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C21H22N5O4P — CID 91524182

IUPAC3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCn1nncc1-c1ccc(-c2ccc3c(c2)CC2C(COP(C)(C)=O)OC(=O)N32)cn1
InChIInChI=1S/C21H22N5O4P/c1-25-19(11-23-24-25)16-6-4-14(10-22-16)13-5-7-17-15(8-13)9-18-20(12-29-31(2,3)28)30-21(27)26(17)18/h4-8,10-11,18,20H,9,12H2,1-3H3
InChIKeyRCXDHOCQWYZMPG-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.35
Rot. Bonds5

About 3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 91524182) has the molecular formula C21H22N5O4P and a molecular weight of 439.41 g/mol. Its IUPAC name is 3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID91524182
Molecular FormulaC21H22N5O4P
Molecular Weight439.41 g/mol
Exact Mass439.14
IUPAC Name3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCn1nncc1-c1ccc(-c2ccc3c(c2)CC2C(COP(C)(C)=O)OC(=O)N32)cn1
InChIInChI=1S/C21H22N5O4P/c1-25-19(11-23-24-25)16-6-4-14(10-22-16)13-5-7-17-15(8-13)9-18-20(12-29-31(2,3)28)30-21(27)26(17)18/h4-8,10-11,18,20H,9,12H2,1-3H3
InChIKeyRCXDHOCQWYZMPG-UHFFFAOYSA-N
XLogP3.35
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
[(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
[(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
(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
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
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
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
(3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 71064240
[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
(3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 89241328
N-[[(3S)-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25063994

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of 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) is 3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for 3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for 3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is Cn1nncc1-c1ccc(-c2ccc3c(c2)CC2C(COP(C)(C)=O)OC(=O)N32)cn1.
What is the InChIKey of 3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is RCXDHOCQWYZMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N5O4P/c1-25-19(11-23-24-25)16-6-4-14(10-22-16)13-5-7-17-15(8-13)9-18-20(12-29-31(2,3)28)30-21(27)26(17)18/h4-8,10-11,18,20H,9,12H2,1-3H3.
What are the key properties of 3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 439.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 91524182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).