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

C20H25FN2O5 — CID 71064398

IUPACN-[[(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
SMILESCCC(=O)NCC1OC(=O)N2c3cc(F)c(C4CCC(O)[C@@H](O)C4)cc3C[C@@H]12
InChIInChI=1S/C20H25FN2O5/c1-2-19(26)22-9-18-15-6-11-5-12(10-3-4-16(24)17(25)7-10)13(21)8-14(11)23(15)20(27)28-18/h5,8,10,15-18,24-25H,2-4,6-7,9H2,1H3,(H,22,26)/t10?,15-,16?,17-,18?/m0/s1
InChIKeyTVCSQUPTLFVHQO-SCJWUXLGSA-N
MW392.43 g/mol
LogP1.59
Rot. Bonds4

About 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

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 (PubChem CID 71064398) has the molecular formula C20H25FN2O5 and a molecular weight of 392.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID71064398
Molecular FormulaC20H25FN2O5
Molecular Weight392.43 g/mol
Exact Mass392.17
IUPAC NameN-[[(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
SMILESCCC(=O)NCC1OC(=O)N2c3cc(F)c(C4CCC(O)[C@@H](O)C4)cc3C[C@@H]12
InChIInChI=1S/C20H25FN2O5/c1-2-19(26)22-9-18-15-6-11-5-12(10-3-4-16(24)17(25)7-10)13(21)8-14(11)23(15)20(27)28-18/h5,8,10,15-18,24-25H,2-4,6-7,9H2,1H3,(H,22,26)/t10?,15-,16?,17-,18?/m0/s1
InChIKeyTVCSQUPTLFVHQO-SCJWUXLGSA-N
XLogP1.59
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[[(13S,14S)-7-fluoro-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]propanamide
CID 67988879
N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 67969963
N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 53344718
N-[[(3S,3aS)-1-oxo-6-(1-oxo-1,4-thiazinan-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 53344658
N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]propanamide
CID 67988877
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
[(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
CID 67970095
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)NCC1OC(=O)N2c3cc(F)c(C4CCC(O)[C@@H](O)C4)cc3C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is TVCSQUPTLFVHQO-SCJWUXLGSA-N. The full InChI is InChI=1S/C20H25FN2O5/c1-2-19(26)22-9-18-15-6-11-5-12(10-3-4-16(24)17(25)7-10)13(21)8-14(11)23(15)20(27)28-18/h5,8,10,15-18,24-25H,2-4,6-7,9H2,1H3,(H,22,26)/t10?,15-,16?,17-,18?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 392.43 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71064398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).