(1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile

C19H14N2O2 — CID 10685759

IUPAC(1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile
SMILESN#CC1=C2Oc3ccccc3N2C[C@@H]2COc3ccccc3[C@H]12
InChIInChI=1S/C19H14N2O2/c20-9-14-18-12(11-22-16-7-3-1-5-13(16)18)10-21-15-6-2-4-8-17(15)23-19(14)21/h1-8,12,18H,10-11H2/t12-,18-/m1/s1
InChIKeyLSPJGNPHONVLIN-KZULUSFZSA-N
MW302.33 g/mol
LogP3.43
Rot. Bonds

About (1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile

(1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile (PubChem CID 10685759) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is (1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile.

Molecular Properties

Compound Name(1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile
PubChem CID10685759
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Name(1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile
SMILESN#CC1=C2Oc3ccccc3N2C[C@@H]2COc3ccccc3[C@H]12
InChIInChI=1S/C19H14N2O2/c20-9-14-18-12(11-22-16-7-3-1-5-13(16)18)10-21-15-6-2-4-8-17(15)23-19(14)21/h1-8,12,18H,10-11H2/t12-,18-/m1/s1
InChIKeyLSPJGNPHONVLIN-KZULUSFZSA-N
XLogP3.43
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile?
The IUPAC name of (1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile (CID 10685759) is (1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile.
What is the SMILES notation for (1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile?
The canonical SMILES for (1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile is N#CC1=C2Oc3ccccc3N2C[C@@H]2COc3ccccc3[C@H]12.
What is the InChIKey of (1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile?
The InChIKey is LSPJGNPHONVLIN-KZULUSFZSA-N. The full InChI is InChI=1S/C19H14N2O2/c20-9-14-18-12(11-22-16-7-3-1-5-13(16)18)10-21-15-6-2-4-8-17(15)23-19(14)21/h1-8,12,18H,10-11H2/t12-,18-/m1/s1.
What are the key properties of (1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile?
(1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile has a molecular weight of 302.33 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile is sourced from PubChem (CID 10685759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).