3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one

C21H20N2O3 — CID 4912623

IUPAC3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESO=c1oc2c3c(ccc2c2c1CCCC2)OCN(Cc1ccncc1)C3
InChIInChI=1S/C21H20N2O3/c24-21-17-4-2-1-3-15(17)16-5-6-19-18(20(16)26-21)12-23(13-25-19)11-14-7-9-22-10-8-14/h5-10H,1-4,11-13H2
InChIKeyYFXRNJWATFIEPR-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.42
Rot. Bonds2

About 3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one

3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (PubChem CID 4912623) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
PubChem CID4912623
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESO=c1oc2c3c(ccc2c2c1CCCC2)OCN(Cc1ccncc1)C3
InChIInChI=1S/C21H20N2O3/c24-21-17-4-2-1-3-15(17)16-5-6-19-18(20(16)26-21)12-23(13-25-19)11-14-7-9-22-10-8-14/h5-10H,1-4,11-13H2
InChIKeyYFXRNJWATFIEPR-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 2019388
3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 3760105
3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2037655
3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 7660228
3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 3757673
4-[2-(2,4-dichlorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 4527588
8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 4973221
4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide
CID 4892538
3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397404
4-(4-bromo-2-chlorophenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 3729216
methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
CID 4913762
9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915640

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The IUPAC name of 3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (CID 4912623) is 3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.
What is the SMILES notation for 3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The canonical SMILES for 3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is O=c1oc2c3c(ccc2c2c1CCCC2)OCN(Cc1ccncc1)C3.
What is the InChIKey of 3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The InChIKey is YFXRNJWATFIEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-21-17-4-2-1-3-15(17)16-5-6-19-18(20(16)26-21)12-23(13-25-19)11-14-7-9-22-10-8-14/h5-10H,1-4,11-13H2.
What are the key properties of 3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one has a molecular weight of 348.40 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is sourced from PubChem (CID 4912623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).