3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde

C18H13NO3 — CID 15214894

IUPAC3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde
SMILESO=CN1CCc2cc3c(c4c2c1cc1ccccc14)OCO3
InChIInChI=1S/C18H13NO3/c20-9-19-6-5-12-8-15-18(22-10-21-15)17-13-4-2-1-3-11(13)7-14(19)16(12)17/h1-4,7-9H,5-6,10H2
InChIKeyBJAKWCXIVLYYNF-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.24
Rot. Bonds1

About 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde

3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde (PubChem CID 15214894) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde.

Molecular Properties

Compound Name3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde
PubChem CID15214894
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde
SMILESO=CN1CCc2cc3c(c4c2c1cc1ccccc14)OCO3
InChIInChI=1S/C18H13NO3/c20-9-19-6-5-12-8-15-18(22-10-21-15)17-13-4-2-1-3-11(13)7-14(19)16(12)17/h1-4,7-9H,5-6,10H2
InChIKeyBJAKWCXIVLYYNF-UHFFFAOYSA-N
XLogP3.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde?
The IUPAC name of 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde (CID 15214894) is 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde.
What is the SMILES notation for 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde?
The canonical SMILES for 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde is O=CN1CCc2cc3c(c4c2c1cc1ccccc14)OCO3.
What is the InChIKey of 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde?
The InChIKey is BJAKWCXIVLYYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c20-9-19-6-5-12-8-15-18(22-10-21-15)17-13-4-2-1-3-11(13)7-14(19)16(12)17/h1-4,7-9H,5-6,10H2.
What are the key properties of 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde?
3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde has a molecular weight of 291.31 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-11-carbaldehyde is sourced from PubChem (CID 15214894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).