1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol

C28H20N2O2 — CID 137105702

IUPAC1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C1=CC(c2ccccc2)=N[C@H]2OC(c3ccccc3)=N[C@H]12
InChIInChI=1S/C28H20N2O2/c31-24-16-15-18-9-7-8-14-21(18)25(24)22-17-23(19-10-3-1-4-11-19)29-28-26(22)30-27(32-28)20-12-5-2-6-13-20/h1-17,26,28,31H/t26-,28+/m1/s1
InChIKeyNOVFAPVAXSTJHN-IAPPQJPRSA-N
MW416.48 g/mol
LogP5.60
Rot. Bonds3

About 1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol

1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol (PubChem CID 137105702) has the molecular formula C28H20N2O2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol
PubChem CID137105702
Molecular FormulaC28H20N2O2
Molecular Weight416.48 g/mol
Exact Mass416.15
IUPAC Name1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C1=CC(c2ccccc2)=N[C@H]2OC(c3ccccc3)=N[C@H]12
InChIInChI=1S/C28H20N2O2/c31-24-16-15-18-9-7-8-14-21(18)25(24)22-17-23(19-10-3-1-4-11-19)29-28-26(22)30-27(32-28)20-12-5-2-6-13-20/h1-17,26,28,31H/t26-,28+/m1/s1
InChIKeyNOVFAPVAXSTJHN-IAPPQJPRSA-N
XLogP5.60
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol?
The IUPAC name of 1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol (CID 137105702) is 1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol?
The canonical SMILES for 1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol is Oc1ccc2ccccc2c1C1=CC(c2ccccc2)=N[C@H]2OC(c3ccccc3)=N[C@H]12.
What is the InChIKey of 1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol?
The InChIKey is NOVFAPVAXSTJHN-IAPPQJPRSA-N. The full InChI is InChI=1S/C28H20N2O2/c31-24-16-15-18-9-7-8-14-21(18)25(24)22-17-23(19-10-3-1-4-11-19)29-28-26(22)30-27(32-28)20-12-5-2-6-13-20/h1-17,26,28,31H/t26-,28+/m1/s1.
What are the key properties of 1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol?
1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol has a molecular weight of 416.48 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aR)-2,5-diphenyl-3a,7a-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 137105702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).