7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C21H20FN5O3 — CID 91536540

IUPAC7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1OC(CO)C2Cc3cc(-c4ccc(CNCc5cn[nH]n5)cc4)c(F)cc3N12
InChIInChI=1S/C21H20FN5O3/c22-17-7-18-14(6-19-20(11-28)30-21(29)27(18)19)5-16(17)13-3-1-12(2-4-13)8-23-9-15-10-24-26-25-15/h1-5,7,10,19-20,23,28H,6,8-9,11H2,(H,24,25,26)
InChIKeyMXERZCTVFBMKLH-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.14
Rot. Bonds6

About 7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 91536540) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID91536540
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1OC(CO)C2Cc3cc(-c4ccc(CNCc5cn[nH]n5)cc4)c(F)cc3N12
InChIInChI=1S/C21H20FN5O3/c22-17-7-18-14(6-19-20(11-28)30-21(29)27(18)19)5-16(17)13-3-1-12(2-4-13)8-23-9-15-10-24-26-25-15/h1-5,7,10,19-20,23,28H,6,8-9,11H2,(H,24,25,26)
InChIKeyMXERZCTVFBMKLH-UHFFFAOYSA-N
XLogP2.14
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one with MolForge

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[1-[2-(2H-triazol-4-yl)ethyl]-2,3-dihydroindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 53354847
N-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 53354958
[(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
(3S,3aS)-6-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969918
(3S,3aS)-7-fluoro-6-(4-hydroxycyclohexyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67970269
(3S,3aS)-6-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67987138
(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 69042660
(3S,3aS)-3-ethyl-7-fluoro-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 70902222
[(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
CID 70908353
(3S,3aS)-6-(3,4-dihydroxycyclohexyl)-7-fluoro-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 71064399
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
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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of 7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 91536540) is 7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]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-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for 7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1OC(CO)C2Cc3cc(-c4ccc(CNCc5cn[nH]n5)cc4)c(F)cc3N12.
What is the InChIKey of 7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is MXERZCTVFBMKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c22-17-7-18-14(6-19-20(11-28)30-21(29)27(18)19)5-16(17)13-3-1-12(2-4-13)8-23-9-15-10-24-26-25-15/h1-5,7,10,19-20,23,28H,6,8-9,11H2,(H,24,25,26).
What are the key properties of 7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 409.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(hydroxymethyl)-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 91536540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).