(7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one

C24H17N5O2 — CID 10525448

IUPAC(7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
SMILESC#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(-c4ccccc4)no3)ncn1-2
InChIInChI=1S/C24H17N5O2/c1-2-15-10-11-18-17(13-15)24(30)28-12-6-9-19(28)21-20(25-14-29(18)21)23-26-22(27-31-23)16-7-4-3-5-8-16/h1,3-5,7-8,10-11,13-14,19H,6,9,12H2/t19-/m0/s1
InChIKeyLIDMLLUUCAACPY-IBGZPJMESA-N
MW407.43 g/mol
LogP3.86
Rot. Bonds2

About (7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one

(7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one (PubChem CID 10525448) has the molecular formula C24H17N5O2 and a molecular weight of 407.43 g/mol. Its IUPAC name is (7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one.

Molecular Properties

Compound Name(7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
PubChem CID10525448
Molecular FormulaC24H17N5O2
Molecular Weight407.43 g/mol
Exact Mass407.14
IUPAC Name(7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
SMILESC#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(-c4ccccc4)no3)ncn1-2
InChIInChI=1S/C24H17N5O2/c1-2-15-10-11-18-17(13-15)24(30)28-12-6-9-19(28)21-20(25-14-29(18)21)23-26-22(27-31-23)16-7-4-3-5-8-16/h1,3-5,7-8,10-11,13-14,19H,6,9,12H2/t19-/m0/s1
InChIKeyLIDMLLUUCAACPY-IBGZPJMESA-N
XLogP3.86
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one?
The IUPAC name of (7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one (CID 10525448) is (7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one.
What is the SMILES notation for (7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one?
The canonical SMILES for (7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one is C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(-c4ccccc4)no3)ncn1-2.
What is the InChIKey of (7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one?
The InChIKey is LIDMLLUUCAACPY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H17N5O2/c1-2-15-10-11-18-17(13-15)24(30)28-12-6-9-19(28)21-20(25-14-29(18)21)23-26-22(27-31-23)16-7-4-3-5-8-16/h1,3-5,7-8,10-11,13-14,19H,6,9,12H2/t19-/m0/s1.
What are the key properties of (7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one?
(7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one has a molecular weight of 407.43 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-15-ethynyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one is sourced from PubChem (CID 10525448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).