(1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene

C23H25NO2 — CID 100881587

IUPAC(1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene
SMILESc1ccc([C@H]2C[C@@]34OCCN3[C@@]3(CCCC[C@@H]23)Oc2ccccc24)cc1
InChIInChI=1S/C23H25NO2/c1-2-8-17(9-3-1)18-16-23-20-11-4-5-12-21(20)26-22(24(23)14-15-25-23)13-7-6-10-19(18)22/h1-5,8-9,11-12,18-19H,6-7,10,13-16H2/t18-,19+,22+,23+/m1/s1
InChIKeyKMZWVRIIHGSMOD-FUKQBSRTSA-N
MW347.46 g/mol
LogP4.64
Rot. Bonds1

About (1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene

(1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene (PubChem CID 100881587) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene.

Molecular Properties

Compound Name(1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene
PubChem CID100881587
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name(1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene
SMILESc1ccc([C@H]2C[C@@]34OCCN3[C@@]3(CCCC[C@@H]23)Oc2ccccc24)cc1
InChIInChI=1S/C23H25NO2/c1-2-8-17(9-3-1)18-16-23-20-11-4-5-12-21(20)26-22(24(23)14-15-25-23)13-7-6-10-19(18)22/h1-5,8-9,11-12,18-19H,6-7,10,13-16H2/t18-,19+,22+,23+/m1/s1
InChIKeyKMZWVRIIHGSMOD-FUKQBSRTSA-N
XLogP4.64
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene?
The IUPAC name of (1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene (CID 100881587) is (1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene.
What is the SMILES notation for (1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene?
The canonical SMILES for (1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene is c1ccc([C@H]2C[C@@]34OCCN3[C@@]3(CCCC[C@@H]23)Oc2ccccc24)cc1.
What is the InChIKey of (1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene?
The InChIKey is KMZWVRIIHGSMOD-FUKQBSRTSA-N. The full InChI is InChI=1S/C23H25NO2/c1-2-8-17(9-3-1)18-16-23-20-11-4-5-12-21(20)26-22(24(23)14-15-25-23)13-7-6-10-19(18)22/h1-5,8-9,11-12,18-19H,6-7,10,13-16H2/t18-,19+,22+,23+/m1/s1.
What are the key properties of (1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene?
(1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene has a molecular weight of 347.46 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,14S,15S)-15-phenyl-8,17-dioxa-20-azapentacyclo[7.7.4.01,20.02,7.09,14]icosa-2,4,6-triene is sourced from PubChem (CID 100881587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).