3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C23H21NO — CID 123275389

IUPAC3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESCCc1ccc2c(c1)Cc1cccc3c1N2c1c(CC)cccc1O3
InChIInChI=1S/C23H21NO/c1-3-15-11-12-19-18(13-15)14-17-8-6-10-21-23(17)24(19)22-16(4-2)7-5-9-20(22)25-21/h5-13H,3-4,14H2,1-2H3
InChIKeyIOFGYCDRGJDJOA-UHFFFAOYSA-N
MW327.43 g/mol
LogP6.29
Rot. Bonds2

About 3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 123275389) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is 3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
PubChem CID123275389
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESCCc1ccc2c(c1)Cc1cccc3c1N2c1c(CC)cccc1O3
InChIInChI=1S/C23H21NO/c1-3-15-11-12-19-18(13-15)14-17-8-6-10-21-23(17)24(19)22-16(4-2)7-5-9-20(22)25-21/h5-13H,3-4,14H2,1-2H3
InChIKeyIOFGYCDRGJDJOA-UHFFFAOYSA-N
XLogP6.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 123275389) is 3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is CCc1ccc2c(c1)Cc1cccc3c1N2c1c(CC)cccc1O3.
What is the InChIKey of 3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is IOFGYCDRGJDJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO/c1-3-15-11-12-19-18(13-15)14-17-8-6-10-21-23(17)24(19)22-16(4-2)7-5-9-20(22)25-21/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 327.43 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-diethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 123275389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).