1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol

C19H24N2O2 — CID 163116747

IUPAC1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol
SMILESCCC12CC3CCC45N(CCC4(O)c4ccccc4N5C3O1)C2
InChIInChI=1S/C19H24N2O2/c1-2-17-11-13-7-8-19-18(22,9-10-20(19)12-17)14-5-3-4-6-15(14)21(19)16(13)23-17/h3-6,13,16,22H,2,7-12H2,1H3
InChIKeyABVZAIXFWDNWHU-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.41
Rot. Bonds1

About 1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol

1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol (PubChem CID 163116747) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol.

Molecular Properties

Compound Name1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol
PubChem CID163116747
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol
SMILESCCC12CC3CCC45N(CCC4(O)c4ccccc4N5C3O1)C2
InChIInChI=1S/C19H24N2O2/c1-2-17-11-13-7-8-19-18(22,9-10-20(19)12-17)14-5-3-4-6-15(14)21(19)16(13)23-17/h3-6,13,16,22H,2,7-12H2,1H3
InChIKeyABVZAIXFWDNWHU-UHFFFAOYSA-N
XLogP2.41
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol?
The IUPAC name of 1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol (CID 163116747) is 1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol.
What is the SMILES notation for 1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol?
The canonical SMILES for 1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol is CCC12CC3CCC45N(CCC4(O)c4ccccc4N5C3O1)C2.
What is the InChIKey of 1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol?
The InChIKey is ABVZAIXFWDNWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-2-17-11-13-7-8-19-18(22,9-10-20(19)12-17)14-5-3-4-6-15(14)21(19)16(13)23-17/h3-6,13,16,22H,2,7-12H2,1H3.
What are the key properties of 1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol?
1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol has a molecular weight of 312.41 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-oxa-4,14-diazahexacyclo[12.5.1.03,18.04,15.05,10.011,15]icosa-5,7,9-trien-11-ol is sourced from PubChem (CID 163116747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).