N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide

C19H23FN2O5 — CID 67969805

IUPACN-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(C4CC[C@@H](O)[C@@H](O)C4)cc3C[C@@H]12
InChIInChI=1S/C19H23FN2O5/c1-9(23)21-8-18-15-5-11-4-12(10-2-3-16(24)17(25)6-10)13(20)7-14(11)22(15)19(26)27-18/h4,7,10,15-18,24-25H,2-3,5-6,8H2,1H3,(H,21,23)/t10?,15-,16+,17-,18-/m0/s1
InChIKeyVIBIMVGFIPCGTH-FSLGZRCKSA-N
MW378.40 g/mol
LogP1.20
Rot. Bonds3

About N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide

N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide (PubChem CID 67969805) has the molecular formula C19H23FN2O5 and a molecular weight of 378.40 g/mol. Its IUPAC name is N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
PubChem CID67969805
Molecular FormulaC19H23FN2O5
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC NameN-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(C4CC[C@@H](O)[C@@H](O)C4)cc3C[C@@H]12
InChIInChI=1S/C19H23FN2O5/c1-9(23)21-8-18-15-5-11-4-12(10-2-3-16(24)17(25)6-10)13(20)7-14(11)22(15)19(26)27-18/h4,7,10,15-18,24-25H,2-3,5-6,8H2,1H3,(H,21,23)/t10?,15-,16+,17-,18-/m0/s1
InChIKeyVIBIMVGFIPCGTH-FSLGZRCKSA-N
XLogP1.20
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[(3aS)-6-[(3S)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 71064398
methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
CID 158683897
N-[(6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl)methyl]acetamide
CID 19795216
N-[[(3S,3aS)-6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 42631246
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
N-[[(3S,3aS)-7-fluoro-1-oxo-6-pyrrolo[3,4-b]pyridin-6-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67987108
N-[[(3S,3aS)-6-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 138624481
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
N-[[(14S,15S)-8-fluoro-6-methyl-5,12-dioxo-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-trien-14-yl]methyl]acetamide
CID 67987037
N-[[(5S)-3-[2,5-difluoro-4-(3-fluoro-4-hydroxycyclohexyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71030002
N-[[(13S,14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide
CID 67987051
N-[[3-[4-[(1S)-3,4-dihydroxycyclohexyl]-2,3,5-trifluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 143760557

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide (CID 67969805) is N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(C4CC[C@@H](O)[C@@H](O)C4)cc3C[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The InChIKey is VIBIMVGFIPCGTH-FSLGZRCKSA-N. The full InChI is InChI=1S/C19H23FN2O5/c1-9(23)21-8-18-15-5-11-4-12(10-2-3-16(24)17(25)6-10)13(20)7-14(11)22(15)19(26)27-18/h4,7,10,15-18,24-25H,2-3,5-6,8H2,1H3,(H,21,23)/t10?,15-,16+,17-,18-/m0/s1.
What are the key properties of N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide has a molecular weight of 378.40 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide is sourced from PubChem (CID 67969805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).