7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C23H22FN3O3 — CID 91049289

IUPAC7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1OC(CO)C2Cc3cc(-c4ccc(CCCc5cn[nH]c5)cc4)c(F)cc3N12
InChIInChI=1S/C23H22FN3O3/c24-19-10-20-17(9-21-22(13-28)30-23(29)27(20)21)8-18(19)16-6-4-14(5-7-16)2-1-3-15-11-25-26-12-15/h4-8,10-12,21-22,28H,1-3,9,13H2,(H,25,26)
InChIKeyGSSZSPUZELHCOX-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.63
Rot. Bonds6

About 7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 91049289) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID91049289
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1OC(CO)C2Cc3cc(-c4ccc(CCCc5cn[nH]c5)cc4)c(F)cc3N12
InChIInChI=1S/C23H22FN3O3/c24-19-10-20-17(9-21-22(13-28)30-23(29)27(20)21)8-18(19)16-6-4-14(5-7-16)2-1-3-15-11-25-26-12-15/h4-8,10-12,21-22,28H,1-3,9,13H2,(H,25,26)
InChIKeyGSSZSPUZELHCOX-UHFFFAOYSA-N
XLogP3.63
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-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

Related Compounds

(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 163769132
(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969847
(3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 145470921
7-fluoro-6-[3-methyl-4-[(1H-pyrazol-4-ylmethylamino)methyl]phenyl]-3-(nitrosomethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91464104
[(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
(3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 71064427
N-[[(3S,3aS)-6-[4-[(cyanomethylamino)methyl]phenyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 88543453
(3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 89241465
N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 67969963
(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969850
7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91046680
3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 14423919

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of 7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 91049289) is 7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for 7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for 7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1OC(CO)C2Cc3cc(-c4ccc(CCCc5cn[nH]c5)cc4)c(F)cc3N12.
What is the InChIKey of 7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is GSSZSPUZELHCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c24-19-10-20-17(9-21-22(13-28)30-23(29)27(20)21)8-18(19)16-6-4-14(5-7-16)2-1-3-15-11-25-26-12-15/h4-8,10-12,21-22,28H,1-3,9,13H2,(H,25,26).
What are the key properties of 7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 407.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 91049289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).