methyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate

C20H18FN7O4 — CID 67988735

IUPACmethyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-c5nnnn5C)nc4)cc3C[C@@H]12
InChIInChI=1S/C20H18FN7O4/c1-27-18(24-25-26-27)14-4-3-10(8-22-14)12-5-11-6-16-17(9-23-19(29)31-2)32-20(30)28(16)15(11)7-13(12)21/h3-5,7-8,16-17H,6,9H2,1-2H3,(H,23,29)/t16-,17-/m0/s1
InChIKeyPPPOKIKHTGKEBR-IRXDYDNUSA-N
MW439.41 g/mol
LogP1.68
Rot. Bonds4

About methyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate

methyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate (PubChem CID 67988735) has the molecular formula C20H18FN7O4 and a molecular weight of 439.41 g/mol. Its IUPAC name is methyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate
PubChem CID67988735
Molecular FormulaC20H18FN7O4
Molecular Weight439.41 g/mol
Exact Mass439.14
IUPAC Namemethyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-c5nnnn5C)nc4)cc3C[C@@H]12
InChIInChI=1S/C20H18FN7O4/c1-27-18(24-25-26-27)14-4-3-10(8-22-14)12-5-11-6-16-17(9-23-19(29)31-2)32-20(30)28(16)15(11)7-13(12)21/h3-5,7-8,16-17H,6,9H2,1-2H3,(H,23,29)/t16-,17-/m0/s1
InChIKeyPPPOKIKHTGKEBR-IRXDYDNUSA-N
XLogP1.68
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate (CID 67988735) is methyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate is COC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-c5nnnn5C)nc4)cc3C[C@@H]12.
What is the InChIKey of methyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate?
The InChIKey is PPPOKIKHTGKEBR-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H18FN7O4/c1-27-18(24-25-26-27)14-4-3-10(8-22-14)12-5-11-6-16-17(9-23-19(29)31-2)32-20(30)28(16)15(11)7-13(12)21/h3-5,7-8,16-17H,6,9H2,1-2H3,(H,23,29)/t16-,17-/m0/s1.
What are the key properties of methyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate?
methyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate has a molecular weight of 439.41 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(3S,3aS)-7-fluoro-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate is sourced from PubChem (CID 67988735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).