19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione

C22H35NO3 — CID 72705645

IUPAC19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione
SMILESCOC1=C2CCCCCCCCCCCCCCCNC(=CC1=O)C2=O
InChIInChI=1S/C22H35NO3/c1-26-22-18-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-23-19(21(18)25)17-20(22)24/h17,23H,2-16H2,1H3
InChIKeyZHVTXDNFRDRIFC-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.99
Rot. Bonds1

About 19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione

19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione (PubChem CID 72705645) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione.

Molecular Properties

Compound Name19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione
PubChem CID72705645
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione
SMILESCOC1=C2CCCCCCCCCCCCCCCNC(=CC1=O)C2=O
InChIInChI=1S/C22H35NO3/c1-26-22-18-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-23-19(21(18)25)17-20(22)24/h17,23H,2-16H2,1H3
InChIKeyZHVTXDNFRDRIFC-UHFFFAOYSA-N
XLogP4.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione?
The IUPAC name of 19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione (CID 72705645) is 19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione.
What is the SMILES notation for 19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione?
The canonical SMILES for 19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione is COC1=C2CCCCCCCCCCCCCCCNC(=CC1=O)C2=O.
What is the InChIKey of 19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione?
The InChIKey is ZHVTXDNFRDRIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-26-22-18-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-23-19(21(18)25)17-20(22)24/h17,23H,2-16H2,1H3.
What are the key properties of 19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione?
19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione has a molecular weight of 361.53 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methoxy-2-azabicyclo[16.3.1]docosa-1(21),18-diene-20,22-dione is sourced from PubChem (CID 72705645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).