8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

C22H19Cl2NO5 — CID 3778848

IUPAC8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
SMILESCOc1cc(OC)c(N2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCC5)cc1Cl
InChIInChI=1S/C22H19Cl2NO5/c1-27-18-8-19(28-2)17(7-15(18)23)25-9-14-20-13(6-16(24)21(14)29-10-25)11-4-3-5-12(11)22(26)30-20/h6-8H,3-5,9-10H2,1-2H3
InChIKeyOQVURWNCGSQYMN-UHFFFAOYSA-N
MW448.30 g/mol
LogP4.96
Rot. Bonds3

About 8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one (PubChem CID 3778848) has the molecular formula C22H19Cl2NO5 and a molecular weight of 448.30 g/mol. Its IUPAC name is 8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one.

Molecular Properties

Compound Name8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
PubChem CID3778848
Molecular FormulaC22H19Cl2NO5
Molecular Weight448.30 g/mol
Exact Mass447.06
IUPAC Name8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
SMILESCOc1cc(OC)c(N2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCC5)cc1Cl
InChIInChI=1S/C22H19Cl2NO5/c1-27-18-8-19(28-2)17(7-15(18)23)25-9-14-20-13(6-16(24)21(14)29-10-25)11-4-3-5-12(11)22(26)30-20/h6-8H,3-5,9-10H2,1-2H3
InChIKeyOQVURWNCGSQYMN-UHFFFAOYSA-N
XLogP4.96
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

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
12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2014062
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
4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 2033914
6-chloro-9-(2,5-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3804253
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
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
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-(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
6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4902392
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
3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3714750

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one?
The IUPAC name of 8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one (CID 3778848) is 8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one.
What is the SMILES notation for 8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one?
The canonical SMILES for 8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one is COc1cc(OC)c(N2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCC5)cc1Cl.
What is the InChIKey of 8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one?
The InChIKey is OQVURWNCGSQYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO5/c1-27-18-8-19(28-2)17(7-15(18)23)25-9-14-20-13(6-16(24)21(14)29-10-25)11-4-3-5-12(11)22(26)30-20/h6-8H,3-5,9-10H2,1-2H3.
What are the key properties of 8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one?
8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one has a molecular weight of 448.30 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(5-chloro-2,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one is sourced from PubChem (CID 3778848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).