5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol

C21H20N2O3 — CID 131978736

IUPAC5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol
SMILESOCn1c2c(c3ccccc31)CC1c3cc4c(cc3CCN1C2)OCO4
InChIInChI=1S/C21H20N2O3/c24-11-23-17-4-2-1-3-14(17)16-8-18-15-9-21-20(25-12-26-21)7-13(15)5-6-22(18)10-19(16)23/h1-4,7,9,18,24H,5-6,8,10-12H2
InChIKeyPQRFLUAKSRLASZ-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.98
Rot. Bonds1

About 5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol

5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol (PubChem CID 131978736) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol.

Molecular Properties

Compound Name5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol
PubChem CID131978736
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol
SMILESOCn1c2c(c3ccccc31)CC1c3cc4c(cc3CCN1C2)OCO4
InChIInChI=1S/C21H20N2O3/c24-11-23-17-4-2-1-3-14(17)16-8-18-15-9-21-20(25-12-26-21)7-13(15)5-6-22(18)10-19(16)23/h1-4,7,9,18,24H,5-6,8,10-12H2
InChIKeyPQRFLUAKSRLASZ-UHFFFAOYSA-N
XLogP2.98
TPSA46.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol?
The IUPAC name of 5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol (CID 131978736) is 5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol.
What is the SMILES notation for 5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol?
The canonical SMILES for 5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol is OCn1c2c(c3ccccc31)CC1c3cc4c(cc3CCN1C2)OCO4.
What is the InChIKey of 5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol?
The InChIKey is PQRFLUAKSRLASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-11-23-17-4-2-1-3-14(17)16-8-18-15-9-21-20(25-12-26-21)7-13(15)5-6-22(18)10-19(16)23/h1-4,7,9,18,24H,5-6,8,10-12H2.
What are the key properties of 5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol?
5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol has a molecular weight of 348.40 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17,19,21-heptaen-16-ylmethanol is sourced from PubChem (CID 131978736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).