25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene

C22H16N2O — CID 85282088

IUPAC25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene
SMILESc1ccc2c(c1)c1ccc3c4ccccc4n4c3c1n2C1CCC4O1
InChIInChI=1S/C22H16N2O/c1-3-7-17-13(5-1)15-9-10-16-14-6-2-4-8-18(14)24-20-12-11-19(25-20)23(17)21(15)22(16)24/h1-10,19-20H,11-12H2
InChIKeyMUGDGWCUZRMOEQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP5.72
Rot. Bonds

About 25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene

25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene (PubChem CID 85282088) has the molecular formula C22H16N2O and a molecular weight of 324.38 g/mol. Its IUPAC name is 25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene.

Molecular Properties

Compound Name25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene
PubChem CID85282088
Molecular FormulaC22H16N2O
Molecular Weight324.38 g/mol
Exact Mass324.13
IUPAC Name25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene
SMILESc1ccc2c(c1)c1ccc3c4ccccc4n4c3c1n2C1CCC4O1
InChIInChI=1S/C22H16N2O/c1-3-7-17-13(5-1)15-9-10-16-14-6-2-4-8-18(14)24-20-12-11-19(25-20)23(17)21(15)22(16)24/h1-10,19-20H,11-12H2
InChIKeyMUGDGWCUZRMOEQ-UHFFFAOYSA-N
XLogP5.72
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.38
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene?
The IUPAC name of 25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene (CID 85282088) is 25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene.
What is the SMILES notation for 25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene?
The canonical SMILES for 25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene is c1ccc2c(c1)c1ccc3c4ccccc4n4c3c1n2C1CCC4O1.
What is the InChIKey of 25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene?
The InChIKey is MUGDGWCUZRMOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O/c1-3-7-17-13(5-1)15-9-10-16-14-6-2-4-8-18(14)24-20-12-11-19(25-20)23(17)21(15)22(16)24/h1-10,19-20H,11-12H2.
What are the key properties of 25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene?
25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene has a molecular weight of 324.38 g/mol, XLogP of 5.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene is sourced from PubChem (CID 85282088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).