(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

C18H18FN3O5 — CID 67970110

IUPAC(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
SMILESNC(=O)[C@@H]1OC(=O)N2c3cc(F)c(C4=CCN(C(=O)CO)CC4)cc3C[C@@H]12
InChIInChI=1S/C18H18FN3O5/c19-12-7-13-10(6-14-16(17(20)25)27-18(26)22(13)14)5-11(12)9-1-3-21(4-2-9)15(24)8-23/h1,5,7,14,16,23H,2-4,6,8H2,(H2,20,25)/t14-,16+/m0/s1
InChIKeyQPURZRMTFHQTAQ-GOEBONIOSA-N
MW375.36 g/mol
LogP0.17
Rot. Bonds3

About (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

(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 (PubChem CID 67970110) has the molecular formula C18H18FN3O5 and a molecular weight of 375.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67970110
Molecular FormulaC18H18FN3O5
Molecular Weight375.36 g/mol
Exact Mass375.12
IUPAC Name(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
SMILESNC(=O)[C@@H]1OC(=O)N2c3cc(F)c(C4=CCN(C(=O)CO)CC4)cc3C[C@@H]12
InChIInChI=1S/C18H18FN3O5/c19-12-7-13-10(6-14-16(17(20)25)27-18(26)22(13)14)5-11(12)9-1-3-21(4-2-9)15(24)8-23/h1,5,7,14,16,23H,2-4,6,8H2,(H2,20,25)/t14-,16+/m0/s1
InChIKeyQPURZRMTFHQTAQ-GOEBONIOSA-N
XLogP0.17
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

[(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
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
[(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
[(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
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
N-[[(2R)-4-[3-fluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide
CID 22949497
[2-[4-[4-[(5S)-5-(3-amino-3-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] acetate
CID 70169966
(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
(3R)-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide
CID 25065057
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@@H]1OC(=O)N2c3cc(F)c(C4=CCN(C(=O)CO)CC4)cc3C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is QPURZRMTFHQTAQ-GOEBONIOSA-N. The full InChI is InChI=1S/C18H18FN3O5/c19-12-7-13-10(6-14-16(17(20)25)27-18(26)22(13)14)5-11(12)9-1-3-21(4-2-9)15(24)8-23/h1,5,7,14,16,23H,2-4,6,8H2,(H2,20,25)/t14-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.36 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67970110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).