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

C24H25NO3 — CID 3522499

IUPAC2-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
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(CC(C)c1ccccc1)CO2
InChIInChI=1S/C24H25NO3/c1-15(17-7-4-3-5-8-17)12-25-13-18-11-21-19-9-6-10-20(19)24(26)28-23(21)16(2)22(18)27-14-25/h3-5,7-8,11,15H,6,9-10,12-14H2,1-2H3
InChIKeyGIOFOOIUXPGYSL-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.55
Rot. Bonds3

About 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

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 (PubChem CID 3522499) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID3522499
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name2-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
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(CC(C)c1ccccc1)CO2
InChIInChI=1S/C24H25NO3/c1-15(17-7-4-3-5-8-17)12-25-13-18-11-21-19-9-6-10-20(19)24(26)28-23(21)16(2)22(18)27-14-25/h3-5,7-8,11,15H,6,9-10,12-14H2,1-2H3
InChIKeyGIOFOOIUXPGYSL-UHFFFAOYSA-N
XLogP4.55
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 3565157
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
10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 3847450
3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4271772
6-(2,4-dichlorophenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 5112531
2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 3722023
3-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 3760105
6-(3-chloro-4-methoxyphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 3697102
10-methyl-3-[[(2S)-oxolan-2-yl]methyl]-6-phenyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 7679113
10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 4610221
6,7,10-trimethyl-3-(pyridin-3-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4972479
7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 23605981

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(CC(C)c1ccccc1)CO2.
What is the InChIKey of 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?
The InChIKey is GIOFOOIUXPGYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-15(17-7-4-3-5-8-17)12-25-13-18-11-21-19-9-6-10-20(19)24(26)28-23(21)16(2)22(18)27-14-25/h3-5,7-8,11,15H,6,9-10,12-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 375.47 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3522499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).