N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide

C16H19N5O3 — CID 91784581

IUPACN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide
SMILESCOC[C@@H]1[C@@H](NC(=O)c2ccc(-n3cnnn3)cc2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C16H19N5O3/c1-23-8-13-14(12-6-7-24-15(12)13)18-16(22)10-2-4-11(5-3-10)21-9-17-19-20-21/h2-5,9,12-15H,6-8H2,1H3,(H,18,22)/t12-,13+,14-,15-/m0/s1
InChIKeyCFRXPNGPNJYNDX-XGUBFFRZSA-N
MW329.36 g/mol
LogP0.44
Rot. Bonds5

About N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide

N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide (PubChem CID 91784581) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide
PubChem CID91784581
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC NameN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide
SMILESCOC[C@@H]1[C@@H](NC(=O)c2ccc(-n3cnnn3)cc2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C16H19N5O3/c1-23-8-13-14(12-6-7-24-15(12)13)18-16(22)10-2-4-11(5-3-10)21-9-17-19-20-21/h2-5,9,12-15H,6-8H2,1H3,(H,18,22)/t12-,13+,14-,15-/m0/s1
InChIKeyCFRXPNGPNJYNDX-XGUBFFRZSA-N
XLogP0.44
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 133266739
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide
CID 91761822
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 91779099
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 133267885
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)butanamide
CID 133265667
4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91784239
N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(3-methoxyphenyl)benzamide
CID 133266810
N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide
CID 91795946
N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 133268868
3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91761164
2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide
CID 133268206
5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide
CID 91759619

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide (CID 91784581) is N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide is COC[C@@H]1[C@@H](NC(=O)c2ccc(-n3cnnn3)cc2)[C@@H]2CCO[C@H]12.
What is the InChIKey of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide?
The InChIKey is CFRXPNGPNJYNDX-XGUBFFRZSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-23-8-13-14(12-6-7-24-15(12)13)18-16(22)10-2-4-11(5-3-10)21-9-17-19-20-21/h2-5,9,12-15H,6-8H2,1H3,(H,18,22)/t12-,13+,14-,15-/m0/s1.
What are the key properties of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide?
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide has a molecular weight of 329.36 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 91784581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).