6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C20H21FN6O3 — CID 91287785

IUPAC6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILES[H]/N=C(\C/N=N/[H])CNCc1ccc(-c2cc3c(cc2F)N2C(=O)OC(CO)C2C3)cn1
InChIInChI=1S/C20H21FN6O3/c21-16-5-17-12(4-18-19(10-28)30-20(29)27(17)18)3-15(16)11-1-2-14(25-6-11)9-24-7-13(22)8-26-23/h1-3,5-6,18-19,22-24,28H,4,7-10H2/b22-13-,26-23+
InChIKeyUTKUJOONWDUOSE-CIMHSGBFSA-N
MW412.43 g/mol
LogP2.27
Rot. Bonds8

About 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 91287785) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID91287785
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILES[H]/N=C(\C/N=N/[H])CNCc1ccc(-c2cc3c(cc2F)N2C(=O)OC(CO)C2C3)cn1
InChIInChI=1S/C20H21FN6O3/c21-16-5-17-12(4-18-19(10-28)30-20(29)27(17)18)3-15(16)11-1-2-14(25-6-11)9-24-7-13(22)8-26-23/h1-3,5-6,18-19,22-24,28H,4,7-10H2/b22-13-,26-23+
InChIKeyUTKUJOONWDUOSE-CIMHSGBFSA-N
XLogP2.27
TPSA134.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 91287785) is 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is [H]/N=C(\C/N=N/[H])CNCc1ccc(-c2cc3c(cc2F)N2C(=O)OC(CO)C2C3)cn1.
What is the InChIKey of 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is UTKUJOONWDUOSE-CIMHSGBFSA-N. The full InChI is InChI=1S/C20H21FN6O3/c21-16-5-17-12(4-18-19(10-28)30-20(29)27(17)18)3-15(16)11-1-2-14(25-6-11)9-24-7-13(22)8-26-23/h1-3,5-6,18-19,22-24,28H,4,7-10H2/b22-13-,26-23+.
What are the key properties of 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 412.43 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 91287785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).