(7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one

C24H18N6O2 — CID 70093945

IUPAC(7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one
SMILESO=C1c2ccccc2-n2cnc(-c3nc(Cn4cc5ccccc5c4)no3)c2[C@@H]2CCN12
InChIInChI=1S/C24H18N6O2/c31-24-17-7-3-4-8-18(17)30-14-25-21(22(30)19-9-10-29(19)24)23-26-20(27-32-23)13-28-11-15-5-1-2-6-16(15)12-28/h1-8,11-12,14,19H,9-10,13H2/t19-/m0/s1
InChIKeyZQPPYSNOMBDKFZ-IBGZPJMESA-N
MW422.45 g/mol
LogP3.83
Rot. Bonds3

About (7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one

(7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one (PubChem CID 70093945) has the molecular formula C24H18N6O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is (7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one.

Molecular Properties

Compound Name(7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one
PubChem CID70093945
Molecular FormulaC24H18N6O2
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC Name(7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one
SMILESO=C1c2ccccc2-n2cnc(-c3nc(Cn4cc5ccccc5c4)no3)c2[C@@H]2CCN12
InChIInChI=1S/C24H18N6O2/c31-24-17-7-3-4-8-18(17)30-14-25-21(22(30)19-9-10-29(19)24)23-26-20(27-32-23)13-28-11-15-5-1-2-6-16(15)12-28/h1-8,11-12,14,19H,9-10,13H2/t19-/m0/s1
InChIKeyZQPPYSNOMBDKFZ-IBGZPJMESA-N
XLogP3.83
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one?
The IUPAC name of (7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one (CID 70093945) is (7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one.
What is the SMILES notation for (7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one?
The canonical SMILES for (7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one is O=C1c2ccccc2-n2cnc(-c3nc(Cn4cc5ccccc5c4)no3)c2[C@@H]2CCN12.
What is the InChIKey of (7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one?
The InChIKey is ZQPPYSNOMBDKFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H18N6O2/c31-24-17-7-3-4-8-18(17)30-14-25-21(22(30)19-9-10-29(19)24)23-26-20(27-32-23)13-28-11-15-5-1-2-6-16(15)12-28/h1-8,11-12,14,19H,9-10,13H2/t19-/m0/s1.
What are the key properties of (7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one?
(7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one has a molecular weight of 422.45 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[3-(isoindol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one is sourced from PubChem (CID 70093945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).