2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one

C27H22N2O — CID 3810201

IUPAC2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one
SMILESO=C1C=CC2=NC34c5ccccc5CCC3CC3=C(c5ccccc5CC3)N4C2=C1
InChIInChI=1S/C27H22N2O/c30-21-13-14-24-25(16-21)29-26-19(10-9-17-5-1-3-7-22(17)26)15-20-12-11-18-6-2-4-8-23(18)27(20,29)28-24/h1-8,13-14,16,20H,9-12,15H2
InChIKeyJXSBMYTUCHGFFX-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.94
Rot. Bonds

About 2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one

2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one (PubChem CID 3810201) has the molecular formula C27H22N2O and a molecular weight of 390.49 g/mol. Its IUPAC name is 2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one.

Molecular Properties

Compound Name2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one
PubChem CID3810201
Molecular FormulaC27H22N2O
Molecular Weight390.49 g/mol
Exact Mass390.17
IUPAC Name2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one
SMILESO=C1C=CC2=NC34c5ccccc5CCC3CC3=C(c5ccccc5CC3)N4C2=C1
InChIInChI=1S/C27H22N2O/c30-21-13-14-24-25(16-21)29-26-19(10-9-17-5-1-3-7-22(17)26)15-20-12-11-18-6-2-4-8-23(18)27(20,29)28-24/h1-8,13-14,16,20H,9-12,15H2
InChIKeyJXSBMYTUCHGFFX-UHFFFAOYSA-N
XLogP4.94
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one?
The IUPAC name of 2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one (CID 3810201) is 2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one.
What is the SMILES notation for 2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one?
The canonical SMILES for 2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one is O=C1C=CC2=NC34c5ccccc5CCC3CC3=C(c5ccccc5CC3)N4C2=C1.
What is the InChIKey of 2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one?
The InChIKey is JXSBMYTUCHGFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O/c30-21-13-14-24-25(16-21)29-26-19(10-9-17-5-1-3-7-22(17)26)15-20-12-11-18-6-2-4-8-23(18)27(20,29)28-24/h1-8,13-14,16,20H,9-12,15H2.
What are the key properties of 2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one?
2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one has a molecular weight of 390.49 g/mol, XLogP of 4.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one is sourced from PubChem (CID 3810201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).