7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one

C23H18N2O3 — CID 21252851

IUPAC7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one
SMILESCOc1ccc2c(c1)c1cc(OC)cc3c(=O)c(Cc4cccnc4)cn2c31
InChIInChI=1S/C23H18N2O3/c1-27-16-5-6-21-18(9-16)19-10-17(28-2)11-20-22(19)25(21)13-15(23(20)26)8-14-4-3-7-24-12-14/h3-7,9-13H,8H2,1-2H3
InChIKeyBQAXRWCDNVUGFZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.05
Rot. Bonds4

About 7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one

7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one (PubChem CID 21252851) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one.

Molecular Properties

Compound Name7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one
PubChem CID21252851
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one
SMILESCOc1ccc2c(c1)c1cc(OC)cc3c(=O)c(Cc4cccnc4)cn2c31
InChIInChI=1S/C23H18N2O3/c1-27-16-5-6-21-18(9-16)19-10-17(28-2)11-20-22(19)25(21)13-15(23(20)26)8-14-4-3-7-24-12-14/h3-7,9-13H,8H2,1-2H3
InChIKeyBQAXRWCDNVUGFZ-UHFFFAOYSA-N
XLogP4.05
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one?
The IUPAC name of 7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one (CID 21252851) is 7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one.
What is the SMILES notation for 7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one?
The canonical SMILES for 7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one is COc1ccc2c(c1)c1cc(OC)cc3c(=O)c(Cc4cccnc4)cn2c31.
What is the InChIKey of 7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one?
The InChIKey is BQAXRWCDNVUGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c1-27-16-5-6-21-18(9-16)19-10-17(28-2)11-20-22(19)25(21)13-15(23(20)26)8-14-4-3-7-24-12-14/h3-7,9-13H,8H2,1-2H3.
What are the key properties of 7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one?
7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one has a molecular weight of 370.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-dimethoxy-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one is sourced from PubChem (CID 21252851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).