2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile

C24H13N3O2 — CID 5062757

IUPAC2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)C(=O)n1nc2c3c(cccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C24H13N3O2/c25-14-16(13-15-7-2-1-3-8-15)24(29)27-20-12-6-11-19-21(20)22(26-27)17-9-4-5-10-18(17)23(19)28/h1-13H
InChIKeyDCWZUEMNSCZFTD-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.50
Rot. Bonds2

About 2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile

2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile (PubChem CID 5062757) has the molecular formula C24H13N3O2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile
PubChem CID5062757
Molecular FormulaC24H13N3O2
Molecular Weight375.39 g/mol
Exact Mass375.10
IUPAC Name2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)C(=O)n1nc2c3c(cccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C24H13N3O2/c25-14-16(13-15-7-2-1-3-8-15)24(29)27-20-12-6-11-19-21(20)22(26-27)17-9-4-5-10-18(17)23(19)28/h1-13H
InChIKeyDCWZUEMNSCZFTD-UHFFFAOYSA-N
XLogP4.50
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile?
The IUPAC name of 2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile (CID 5062757) is 2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for 2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for 2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile is N#CC(=Cc1ccccc1)C(=O)n1nc2c3c(cccc31)C(=O)c1ccccc1-2.
What is the InChIKey of 2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile?
The InChIKey is DCWZUEMNSCZFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3O2/c25-14-16(13-15-7-2-1-3-8-15)24(29)27-20-12-6-11-19-21(20)22(26-27)17-9-4-5-10-18(17)23(19)28/h1-13H.
What are the key properties of 2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile?
2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile has a molecular weight of 375.39 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 5062757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).