(1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene

C18H18N2O3 — CID 102509722

IUPAC(1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene
SMILESc1ccc2c(c1)OC[C@H]1O[C@@H]3COc4ccccc4N3CCN21
InChIInChI=1S/C18H18N2O3/c1-3-7-15-13(5-1)19-9-10-20-14-6-2-4-8-16(14)22-12-18(20)23-17(19)11-21-15/h1-8,17-18H,9-12H2/t17-,18-/m1/s1
InChIKeyTVOCOADJJPTBCT-QZTJIDSGSA-N
MW310.35 g/mol
LogP2.47
Rot. Bonds

About (1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene

(1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene (PubChem CID 102509722) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene.

Molecular Properties

Compound Name(1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene
PubChem CID102509722
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene
SMILESc1ccc2c(c1)OC[C@H]1O[C@@H]3COc4ccccc4N3CCN21
InChIInChI=1S/C18H18N2O3/c1-3-7-15-13(5-1)19-9-10-20-14-6-2-4-8-16(14)22-12-18(20)23-17(19)11-21-15/h1-8,17-18H,9-12H2/t17-,18-/m1/s1
InChIKeyTVOCOADJJPTBCT-QZTJIDSGSA-N
XLogP2.47
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene?
The IUPAC name of (1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene (CID 102509722) is (1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene.
What is the SMILES notation for (1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene?
The canonical SMILES for (1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene is c1ccc2c(c1)OC[C@H]1O[C@@H]3COc4ccccc4N3CCN21.
What is the InChIKey of (1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene?
The InChIKey is TVOCOADJJPTBCT-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-3-7-15-13(5-1)19-9-10-20-14-6-2-4-8-16(14)22-12-18(20)23-17(19)11-21-15/h1-8,17-18H,9-12H2/t17-,18-/m1/s1.
What are the key properties of (1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene?
(1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene has a molecular weight of 310.35 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-2,5,22-trioxa-12,15-diazapentacyclo[13.8.0.03,12.06,11.016,21]tricosa-6,8,10,16,18,20-hexaene is sourced from PubChem (CID 102509722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).