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

C19H16FN7O4 — CID 67988736

IUPACmethyl N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-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(-n5cnnn5)nc4)cc3C[C@@H]12
InChIInChI=1S/C19H16FN7O4/c1-30-18(28)22-8-16-15-5-11-4-12(13(20)6-14(11)27(15)19(29)31-16)10-2-3-17(21-7-10)26-9-23-24-25-26/h2-4,6-7,9,15-16H,5,8H2,1H3,(H,22,28)/t15-,16-/m0/s1
InChIKeyNHMYKINGRJZGTB-HOTGVXAUSA-N
MW425.38 g/mol
LogP1.47
Rot. Bonds4

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

methyl N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate (PubChem CID 67988736) has the molecular formula C19H16FN7O4 and a molecular weight of 425.38 g/mol. Its IUPAC name is methyl N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate
PubChem CID67988736
Molecular FormulaC19H16FN7O4
Molecular Weight425.38 g/mol
Exact Mass425.12
IUPAC Namemethyl N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-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(-n5cnnn5)nc4)cc3C[C@@H]12
InChIInChI=1S/C19H16FN7O4/c1-30-18(28)22-8-16-15-5-11-4-12(13(20)6-14(11)27(15)19(29)31-16)10-2-3-17(21-7-10)26-9-23-24-25-26/h2-4,6-7,9,15-16H,5,8H2,1H3,(H,22,28)/t15-,16-/m0/s1
InChIKeyNHMYKINGRJZGTB-HOTGVXAUSA-N
XLogP1.47
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-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-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-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-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate (CID 67988736) is methyl N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-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-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-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-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-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(-n5cnnn5)nc4)cc3C[C@@H]12.
What is the InChIKey of methyl N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate?
The InChIKey is NHMYKINGRJZGTB-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H16FN7O4/c1-30-18(28)22-8-16-15-5-11-4-12(13(20)6-14(11)27(15)19(29)31-16)10-2-3-17(21-7-10)26-9-23-24-25-26/h2-4,6-7,9,15-16H,5,8H2,1H3,(H,22,28)/t15-,16-/m0/s1.
What are the key properties of methyl N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate?
methyl N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate has a molecular weight of 425.38 g/mol, XLogP of 1.47, 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-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate is sourced from PubChem (CID 67988736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).