2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one

C21H20N2O3 — CID 4896897

IUPAC2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(Cc1ccccn1)CO2
InChIInChI=1S/C21H20N2O3/c1-13-19-14(10-23(12-25-19)11-15-5-2-3-8-22-15)9-18-16-6-4-7-17(16)21(24)26-20(13)18/h2-3,5,8-9H,4,6-7,10-12H2,1H3
InChIKeySXPRBXIDUTVMRB-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.34
Rot. Bonds2

About 2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one

2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one (PubChem CID 4896897) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one.

Molecular Properties

Compound Name2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
PubChem CID4896897
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(Cc1ccccn1)CO2
InChIInChI=1S/C21H20N2O3/c1-13-19-14(10-23(12-25-19)11-15-5-2-3-8-22-15)9-18-16-6-4-7-17(16)21(24)26-20(13)18/h2-3,5,8-9H,4,6-7,10-12H2,1H3
InChIKeySXPRBXIDUTVMRB-UHFFFAOYSA-N
XLogP3.34
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one with MolForge

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Related Compounds

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7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one
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(7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 95399640
N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
CID 171389345
6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 7730460
3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 4912623
ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate
CID 23605978
6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid
CID 172896482
3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2016090
11-methyl-2-(pyridin-2-ylmethyl)-1,3-dihydro-[1,3]oxazino[5,6-a]carbazole
CID 46702715
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CID 3395780

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
The IUPAC name of 2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one (CID 4896897) is 2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one.
What is the SMILES notation for 2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
The canonical SMILES for 2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one is Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(Cc1ccccn1)CO2.
What is the InChIKey of 2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
The InChIKey is SXPRBXIDUTVMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13-19-14(10-23(12-25-19)11-15-5-2-3-8-22-15)9-18-16-6-4-7-17(16)21(24)26-20(13)18/h2-3,5,8-9H,4,6-7,10-12H2,1H3.
What are the key properties of 2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one has a molecular weight of 348.40 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one is sourced from PubChem (CID 4896897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).