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

C21H17Cl2NO3 — CID 5112531

IUPAC6-(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
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(c1ccc(Cl)cc1Cl)CO2
InChIInChI=1S/C21H17Cl2NO3/c1-11-19-12(7-16-14-3-2-4-15(14)21(25)27-20(11)16)9-24(10-26-19)18-6-5-13(22)8-17(18)23/h5-8H,2-4,9-10H2,1H3
InChIKeyARMBNUJZELAMDE-UHFFFAOYSA-N
MW402.28 g/mol
LogP5.25
Rot. Bonds1

About 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

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 (PubChem CID 5112531) has the molecular formula C21H17Cl2NO3 and a molecular weight of 402.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID5112531
Molecular FormulaC21H17Cl2NO3
Molecular Weight402.28 g/mol
Exact Mass401.06
IUPAC Name6-(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
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(c1ccc(Cl)cc1Cl)CO2
InChIInChI=1S/C21H17Cl2NO3/c1-11-19-12(7-16-14-3-2-4-15(14)21(25)27-20(11)16)9-24(10-26-19)18-6-5-13(22)8-17(18)23/h5-8H,2-4,9-10H2,1H3
InChIKeyARMBNUJZELAMDE-UHFFFAOYSA-N
XLogP5.25
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(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-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 3847450
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
8-chloro-4-(2,3-dimethylphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 3846808
8-chloro-4-(3-chloro-4-fluorophenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 4527303
7-benzyl-3-(5-chloro-2-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3713285
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
3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3818466
3-benzyl-9-(2,4-dichlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3380223
6,7,10-trimethyl-3-(5-methyl-1,2-oxazol-3-yl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4971287

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(c1ccc(Cl)cc1Cl)CO2.
What is the InChIKey of 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?
The InChIKey is ARMBNUJZELAMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO3/c1-11-19-12(7-16-14-3-2-4-15(14)21(25)27-20(11)16)9-24(10-26-19)18-6-5-13(22)8-17(18)23/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 402.28 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5112531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).