10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one

C22H23NO3 — CID 67329758

IUPAC10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one
SMILESCOc1cc2c3c(c4[nH]c(=O)ccc4c2cc1OC)CC1CCCC1C3
InChIInChI=1S/C22H23NO3/c1-25-19-10-16-14-6-7-21(24)23-22(14)18-9-13-5-3-4-12(13)8-15(18)17(16)11-20(19)26-2/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,23,24)
InChIKeyIGRKTFIVWXSPAC-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.21
Rot. Bonds2

About 10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one

10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one (PubChem CID 67329758) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one.

Molecular Properties

Compound Name10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one
PubChem CID67329758
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one
SMILESCOc1cc2c3c(c4[nH]c(=O)ccc4c2cc1OC)CC1CCCC1C3
InChIInChI=1S/C22H23NO3/c1-25-19-10-16-14-6-7-21(24)23-22(14)18-9-13-5-3-4-12(13)8-15(18)17(16)11-20(19)26-2/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,23,24)
InChIKeyIGRKTFIVWXSPAC-UHFFFAOYSA-N
XLogP4.21
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one?
The IUPAC name of 10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one (CID 67329758) is 10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one.
What is the SMILES notation for 10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one?
The canonical SMILES for 10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one is COc1cc2c3c(c4[nH]c(=O)ccc4c2cc1OC)CC1CCCC1C3.
What is the InChIKey of 10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one?
The InChIKey is IGRKTFIVWXSPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-25-19-10-16-14-6-7-21(24)23-22(14)18-9-13-5-3-4-12(13)8-15(18)17(16)11-20(19)26-2/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,23,24).
What are the key properties of 10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one?
10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one has a molecular weight of 349.43 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dimethoxy-3-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2(7),5,8,10,12-hexaen-4-one is sourced from PubChem (CID 67329758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).