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]acetamide

C20H18FN7O3 — CID 67969836

IUPACN-[[(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]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-c5nnnn5C)nc4)cc3C[C@@H]12
InChIInChI=1S/C20H18FN7O3/c1-10(29)22-9-18-17-6-12-5-13(14(21)7-16(12)28(17)20(30)31-18)11-3-4-15(23-8-11)19-24-25-26-27(19)2/h3-5,7-8,17-18H,6,9H2,1-2H3,(H,22,29)/t17-,18-/m0/s1
InChIKeyZTLIMLZHNPVRNX-ROUUACIJSA-N
MW423.41 g/mol
LogP1.46
Rot. Bonds4

About 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]acetamide

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]acetamide (PubChem CID 67969836) has the molecular formula C20H18FN7O3 and a molecular weight of 423.41 g/mol. Its IUPAC name is 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]acetamide.

Molecular Properties

Compound NameN-[[(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]acetamide
PubChem CID67969836
Molecular FormulaC20H18FN7O3
Molecular Weight423.41 g/mol
Exact Mass423.15
IUPAC NameN-[[(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]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-c5nnnn5C)nc4)cc3C[C@@H]12
InChIInChI=1S/C20H18FN7O3/c1-10(29)22-9-18-17-6-12-5-13(14(21)7-16(12)28(17)20(30)31-18)11-3-4-15(23-8-11)19-24-25-26-27(19)2/h3-5,7-8,17-18H,6,9H2,1-2H3,(H,22,29)/t17-,18-/m0/s1
InChIKeyZTLIMLZHNPVRNX-ROUUACIJSA-N
XLogP1.46
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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]acetamide?
The IUPAC name of 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]acetamide (CID 67969836) is 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]acetamide.
What is the SMILES notation for 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]acetamide?
The canonical SMILES for 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]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-c5nnnn5C)nc4)cc3C[C@@H]12.
What is the InChIKey of 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]acetamide?
The InChIKey is ZTLIMLZHNPVRNX-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18FN7O3/c1-10(29)22-9-18-17-6-12-5-13(14(21)7-16(12)28(17)20(30)31-18)11-3-4-15(23-8-11)19-24-25-26-27(19)2/h3-5,7-8,17-18H,6,9H2,1-2H3,(H,22,29)/t17-,18-/m0/s1.
What are the key properties of 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]acetamide?
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]acetamide has a molecular weight of 423.41 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetamide is sourced from PubChem (CID 67969836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).