14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

C21H14N2O2 — CID 59109524

IUPAC14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
SMILESC=CCOc1cc2cccc3c2c(c1)c(=O)n1c2ccccc2nc31
InChIInChI=1S/C21H14N2O2/c1-2-10-25-14-11-13-6-5-7-15-19(13)16(12-14)21(24)23-18-9-4-3-8-17(18)22-20(15)23/h2-9,11-12H,1,10H2
InChIKeyPQKQEQZFBQYYMZ-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.16
Rot. Bonds3

About 14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one (PubChem CID 59109524) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one.

Molecular Properties

Compound Name14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
PubChem CID59109524
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Name14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
SMILESC=CCOc1cc2cccc3c2c(c1)c(=O)n1c2ccccc2nc31
InChIInChI=1S/C21H14N2O2/c1-2-10-25-14-11-13-6-5-7-15-19(13)16(12-14)21(24)23-18-9-4-3-8-17(18)22-20(15)23/h2-9,11-12H,1,10H2
InChIKeyPQKQEQZFBQYYMZ-UHFFFAOYSA-N
XLogP4.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The IUPAC name of 14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one (CID 59109524) is 14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one.
What is the SMILES notation for 14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The canonical SMILES for 14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is C=CCOc1cc2cccc3c2c(c1)c(=O)n1c2ccccc2nc31.
What is the InChIKey of 14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The InChIKey is PQKQEQZFBQYYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2/c1-2-10-25-14-11-13-6-5-7-15-19(13)16(12-14)21(24)23-18-9-4-3-8-17(18)22-20(15)23/h2-9,11-12H,1,10H2.
What are the key properties of 14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one has a molecular weight of 326.36 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-prop-2-enoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is sourced from PubChem (CID 59109524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).