[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone

C20H20FN5O3 — CID 172660583

IUPAC[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
SMILESO=C(c1ccc2nnnn2c1)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H20FN5O3/c21-15-2-4-16(5-3-15)29-18-8-14-10-25(9-13(14)7-17(18)27)20(28)12-1-6-19-22-23-24-26(19)11-12/h1-6,11,13-14,17-18,27H,7-10H2/t13-,14+,17+,18+/m0/s1
InChIKeyYXQLJPMXZUOJAJ-MJSCVDMRSA-N
MW397.41 g/mol
LogP1.55
Rot. Bonds3

About [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone

[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone (PubChem CID 172660583) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
PubChem CID172660583
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
SMILESO=C(c1ccc2nnnn2c1)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H20FN5O3/c21-15-2-4-16(5-3-15)29-18-8-14-10-25(9-13(14)7-17(18)27)20(28)12-1-6-19-22-23-24-26(19)11-12/h1-6,11,13-14,17-18,27H,7-10H2/t13-,14+,17+,18+/m0/s1
InChIKeyYXQLJPMXZUOJAJ-MJSCVDMRSA-N
XLogP1.55
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone with MolForge

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Related Compounds

[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
CID 172665784
4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one
CID 172670102
[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 172662963
[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-4-yl)methanone
CID 172656215
4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one
CID 172661193
1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 172668504
1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methoxyphenoxy)ethanone
CID 172665682
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175645595
1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one
CID 172672703
[4-(cyclopropylmethyl)piperazin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 84586833
6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid
CID 172655637
[4-(2-methoxyphenoxy)piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 70732957

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone (CID 172660583) is [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone is O=C(c1ccc2nnnn2c1)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone?
The InChIKey is YXQLJPMXZUOJAJ-MJSCVDMRSA-N. The full InChI is InChI=1S/C20H20FN5O3/c21-15-2-4-16(5-3-15)29-18-8-14-10-25(9-13(14)7-17(18)27)20(28)12-1-6-19-22-23-24-26(19)11-12/h1-6,11,13-14,17-18,27H,7-10H2/t13-,14+,17+,18+/m0/s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone?
[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone has a molecular weight of 397.41 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone is sourced from PubChem (CID 172660583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).