(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C19H17FN4O4 — CID 67969883

IUPAC(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1C=CN(c2cc3c(cc2F)N2C(=O)O[C@@H](CNc4ccon4)[C@@H]2C3)CC1
InChIInChI=1S/C19H17FN4O4/c20-13-9-14-11(7-15(13)23-4-1-12(25)2-5-23)8-16-17(28-19(26)24(14)16)10-21-18-3-6-27-22-18/h1,3-4,6-7,9,16-17H,2,5,8,10H2,(H,21,22)/t16-,17-/m0/s1
InChIKeyNDSDGFJYPBXRPX-IRXDYDNUSA-N
MW384.37 g/mol
LogP2.47
Rot. Bonds4

About (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 67969883) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID67969883
Molecular FormulaC19H17FN4O4
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC Name(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1C=CN(c2cc3c(cc2F)N2C(=O)O[C@@H](CNc4ccon4)[C@@H]2C3)CC1
InChIInChI=1S/C19H17FN4O4/c20-13-9-14-11(7-15(13)23-4-1-12(25)2-5-23)8-16-17(28-19(26)24(14)16)10-21-18-3-6-27-22-18/h1,3-4,6-7,9,16-17H,2,5,8,10H2,(H,21,22)/t16-,17-/m0/s1
InChIKeyNDSDGFJYPBXRPX-IRXDYDNUSA-N
XLogP2.47
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one with MolForge

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Related Compounds

5(S)-Isoxazol-3-ylaminomethyl-3-(3-fluoro-4-(3,6-dihydro-(2H)-pyran-4-yl)phenyl)oxazolidin-2-one
CID 9950710
5(S)-Isoxazol-3-ylaminomethyl-3-(3-fluoro-4-(1-formyl-1,2,5,6 tetrahydropyrid-4-yl)phenyl)oxazolidin-2-one
CID 20725707
4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 22014577
(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969879
(13S,14S)-7-fluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione
CID 67988781
(13S,14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione
CID 67988782
(14S,15S)-3,3,8-trifluoro-6-methyl-14-[(1,2-oxazol-3-ylamino)methyl]-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
CID 67988866
(14S,15S)-8-fluoro-6-methyl-14-[(1,2-oxazol-3-ylamino)methyl]-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
CID 67988868
(14S,15S)-3,3-difluoro-6-methyl-14-[(1,2-oxazol-3-ylamino)methyl]-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-5,12-dione
CID 67988869
(13S,14S)-3,3-difluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione
CID 67988881
(14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione
CID 71064250
(14S)-3,3-difluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione
CID 71064385

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 67969883) is (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1C=CN(c2cc3c(cc2F)N2C(=O)O[C@@H](CNc4ccon4)[C@@H]2C3)CC1.
What is the InChIKey of (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is NDSDGFJYPBXRPX-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H17FN4O4/c20-13-9-14-11(7-15(13)23-4-1-12(25)2-5-23)8-16-17(28-19(26)24(14)16)10-21-18-3-6-27-22-18/h1,3-4,6-7,9,16-17H,2,5,8,10H2,(H,21,22)/t16-,17-/m0/s1.
What are the key properties of (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 384.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 67969883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).