7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C21H19FN6O3 — CID 90741539

IUPAC7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=NCC1OC(=O)N2c3cc(F)c(-c4ccc(CNCc5cn[nH]c5)nc4)cc3CC12
InChIInChI=1S/C21H19FN6O3/c22-17-5-18-14(4-19-20(11-27-30)31-21(29)28(18)19)3-16(17)13-1-2-15(24-9-13)10-23-6-12-7-25-26-8-12/h1-3,5,7-9,19-20,23H,4,6,10-11H2,(H,25,26)
InChIKeyARULWSZWYJFDAK-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.92
Rot. Bonds7

About 7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 90741539) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID90741539
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=NCC1OC(=O)N2c3cc(F)c(-c4ccc(CNCc5cn[nH]c5)nc4)cc3CC12
InChIInChI=1S/C21H19FN6O3/c22-17-5-18-14(4-19-20(11-27-30)31-21(29)28(18)19)3-16(17)13-1-2-15(24-9-13)10-23-6-12-7-25-26-8-12/h1-3,5,7-9,19-20,23H,4,6,10-11H2,(H,25,26)
InChIKeyARULWSZWYJFDAK-UHFFFAOYSA-N
XLogP2.92
TPSA112.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of 7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 90741539) is 7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for 7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for 7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=NCC1OC(=O)N2c3cc(F)c(-c4ccc(CNCc5cn[nH]c5)nc4)cc3CC12.
What is the InChIKey of 7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is ARULWSZWYJFDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c22-17-5-18-14(4-19-20(11-27-30)31-21(29)28(18)19)3-16(17)13-1-2-15(24-9-13)10-23-6-12-7-25-26-8-12/h1-3,5,7-9,19-20,23H,4,6,10-11H2,(H,25,26).
What are the key properties of 7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 422.42 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 90741539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).