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

C29H27NO3 — CID 3760105

IUPAC3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESO=c1oc2c3c(ccc2c2c1CCCC2)OCN(CC(c1ccccc1)c1ccccc1)C3
InChIInChI=1S/C29H27NO3/c31-29-24-14-8-7-13-22(24)23-15-16-27-26(28(23)33-29)18-30(19-32-27)17-25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,15-16,25H,7-8,13-14,17-19H2
InChIKeySUVZQEBMASYVHK-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.66
Rot. Bonds4

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

3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (PubChem CID 3760105) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
PubChem CID3760105
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESO=c1oc2c3c(ccc2c2c1CCCC2)OCN(CC(c1ccccc1)c1ccccc1)C3
InChIInChI=1S/C29H27NO3/c31-29-24-14-8-7-13-22(24)23-15-16-27-26(28(23)33-29)18-30(19-32-27)17-25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,15-16,25H,7-8,13-14,17-19H2
InChIKeySUVZQEBMASYVHK-UHFFFAOYSA-N
XLogP5.66
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2016090
3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4271772
3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 4912623
3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 7660228
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-(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
3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2037655
2-methyl-6-(2-phenylpropyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 3522499
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
16-[2-(oxolan-2-yl)ethyl]-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),20-heptaene-3,10-dione
CID 76955755
4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3841038

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The IUPAC name of 3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (CID 3760105) is 3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.
What is the SMILES notation for 3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The canonical SMILES for 3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is O=c1oc2c3c(ccc2c2c1CCCC2)OCN(CC(c1ccccc1)c1ccccc1)C3.
What is the InChIKey of 3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The InChIKey is SUVZQEBMASYVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3/c31-29-24-14-8-7-13-22(24)23-15-16-27-26(28(23)33-29)18-30(19-32-27)17-25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,15-16,25H,7-8,13-14,17-19H2.
What are the key properties of 3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one has a molecular weight of 437.54 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is sourced from PubChem (CID 3760105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).