4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one

C17H18N2O3 — CID 19748138

IUPAC4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one
SMILESO=C1C2=C(CC3c4c(ccc5c4OCO5)CCN13)NCCC2
InChIInChI=1S/C17H18N2O3/c20-17-11-2-1-6-18-12(11)8-13-15-10(5-7-19(13)17)3-4-14-16(15)22-9-21-14/h3-4,13,18H,1-2,5-9H2
InChIKeyDXNHAMHWMAMJIB-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.88
Rot. Bonds

About 4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one

4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one (PubChem CID 19748138) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one.

Molecular Properties

Compound Name4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one
PubChem CID19748138
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one
SMILESO=C1C2=C(CC3c4c(ccc5c4OCO5)CCN13)NCCC2
InChIInChI=1S/C17H18N2O3/c20-17-11-2-1-6-18-12(11)8-13-15-10(5-7-19(13)17)3-4-14-16(15)22-9-21-14/h3-4,13,18H,1-2,5-9H2
InChIKeyDXNHAMHWMAMJIB-UHFFFAOYSA-N
XLogP1.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one?
The IUPAC name of 4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one (CID 19748138) is 4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one.
What is the SMILES notation for 4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one?
The canonical SMILES for 4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one is O=C1C2=C(CC3c4c(ccc5c4OCO5)CCN13)NCCC2.
What is the InChIKey of 4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one?
The InChIKey is DXNHAMHWMAMJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-17-11-2-1-6-18-12(11)8-13-15-10(5-7-19(13)17)3-4-14-16(15)22-9-21-14/h3-4,13,18H,1-2,5-9H2.
What are the key properties of 4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one?
4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one has a molecular weight of 298.34 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one is sourced from PubChem (CID 19748138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).