methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H20FN5O4 — CID 69090264

IUPACmethyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cc3c(cc2F)N2C(=O)O[C@@H](Cn4ccnn4)[C@@H]2C3)CC1
InChIInChI=1S/C20H20FN5O4/c1-29-19(27)24-5-2-12(3-6-24)14-8-13-9-17-18(11-25-7-4-22-23-25)30-20(28)26(17)16(13)10-15(14)21/h2,4,7-8,10,17-18H,3,5-6,9,11H2,1H3/t17-,18-/m0/s1
InChIKeyFMHKZYUBICUQPK-ROUUACIJSA-N
MW413.41 g/mol
LogP2.22
Rot. Bonds3

About methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 69090264) has the molecular formula C20H20FN5O4 and a molecular weight of 413.41 g/mol. Its IUPAC name is methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID69090264
Molecular FormulaC20H20FN5O4
Molecular Weight413.41 g/mol
Exact Mass413.15
IUPAC Namemethyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cc3c(cc2F)N2C(=O)O[C@@H](Cn4ccnn4)[C@@H]2C3)CC1
InChIInChI=1S/C20H20FN5O4/c1-29-19(27)24-5-2-12(3-6-24)14-8-13-9-17-18(11-25-7-4-22-23-25)30-20(28)26(17)16(13)10-15(14)21/h2,4,7-8,10,17-18H,3,5-6,9,11H2,1H3/t17-,18-/m0/s1
InChIKeyFMHKZYUBICUQPK-ROUUACIJSA-N
XLogP2.22
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 89241340
[(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
CID 67969939
[(3S,3aS)-7-fluoro-6-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methylcarbamic acid
CID 87689845
N-[[(3S)-7-fluoro-6-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25063999
(3R,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide
CID 67970110
[(3S,3aS)-7-fluoro-6-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
CID 88536517
(1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile
CID 67988889
(3S,3aS)-6-(1-oxothian-4-yl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969993
(14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
CID 67987045
(5R)-3-[3-fluoro-4-[1-[(2R)-2-hydroxy-3-methylsulfanylpropanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 69364702
(14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
CID 67987039
(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67987078

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 69090264) is methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CC=C(c2cc3c(cc2F)N2C(=O)O[C@@H](Cn4ccnn4)[C@@H]2C3)CC1.
What is the InChIKey of methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FMHKZYUBICUQPK-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20FN5O4/c1-29-19(27)24-5-2-12(3-6-24)14-8-13-9-17-18(11-25-7-4-22-23-25)30-20(28)26(17)16(13)10-15(14)21/h2,4,7-8,10,17-18H,3,5-6,9,11H2,1H3/t17-,18-/m0/s1.
What are the key properties of methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 413.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 69090264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).