[(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

C18H18FN3O5 — CID 87689845

IUPAC[(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
SMILESO=CN1CC=C(c2cc3c(cc2F)N2C(=O)O[C@@H](CNC(=O)O)[C@@H]2C3)CC1
InChIInChI=1S/C18H18FN3O5/c19-13-7-14-11(5-12(13)10-1-3-21(9-23)4-2-10)6-15-16(8-20-17(24)25)27-18(26)22(14)15/h1,5,7,9,15-16,20H,2-4,6,8H2,(H,24,25)/t15-,16-/m0/s1
InChIKeySKQGEKSPSYHBIM-HOTGVXAUSA-N
MW375.36 g/mol
LogP1.59
Rot. Bonds4

About [(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

[(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 (PubChem CID 87689845) has the molecular formula C18H18FN3O5 and a molecular weight of 375.36 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87689845
Molecular FormulaC18H18FN3O5
Molecular Weight375.36 g/mol
Exact Mass375.12
IUPAC Name[(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
SMILESO=CN1CC=C(c2cc3c(cc2F)N2C(=O)O[C@@H](CNC(=O)O)[C@@H]2C3)CC1
InChIInChI=1S/C18H18FN3O5/c19-13-7-14-11(5-12(13)10-1-3-21(9-23)4-2-10)6-15-16(8-20-17(24)25)27-18(26)22(14)15/h1,5,7,9,15-16,20H,2-4,6,8H2,(H,24,25)/t15-,16-/m0/s1
InChIKeySKQGEKSPSYHBIM-HOTGVXAUSA-N
XLogP1.59
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

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
[(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
(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
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-[(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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=CN1CC=C(c2cc3c(cc2F)N2C(=O)O[C@@H](CNC(=O)O)[C@@H]2C3)CC1.
What is the InChIKey of [(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?
The InChIKey is SKQGEKSPSYHBIM-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18FN3O5/c19-13-7-14-11(5-12(13)10-1-3-21(9-23)4-2-10)6-15-16(8-20-17(24)25)27-18(26)22(14)15/h1,5,7,9,15-16,20H,2-4,6,8H2,(H,24,25)/t15-,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 375.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87689845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).