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

C20H14Cl2FNO3 — CID 4527303

IUPAC8-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
SMILESO=c1oc2c3c(c(Cl)cc2c2c1CCC2)OCN(c1ccc(F)c(Cl)c1)C3
InChIInChI=1S/C20H14Cl2FNO3/c21-15-6-10(4-5-17(15)23)24-8-14-18-13(7-16(22)19(14)26-9-24)11-2-1-3-12(11)20(25)27-18/h4-7H,1-3,8-9H2
InChIKeyWRYVKZRQWPIVAM-UHFFFAOYSA-N
MW406.24 g/mol
LogP5.08
Rot. Bonds1

About 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

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 (PubChem CID 4527303) has the molecular formula C20H14Cl2FNO3 and a molecular weight of 406.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID4527303
Molecular FormulaC20H14Cl2FNO3
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC Name8-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
SMILESO=c1oc2c3c(c(Cl)cc2c2c1CCC2)OCN(c1ccc(F)c(Cl)c1)C3
InChIInChI=1S/C20H14Cl2FNO3/c21-15-6-10(4-5-17(15)23)24-8-14-18-13(7-16(22)19(14)26-9-24)11-2-1-3-12(11)20(25)27-18/h4-7H,1-3,8-9H2
InChIKeyWRYVKZRQWPIVAM-UHFFFAOYSA-N
XLogP5.08
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.24
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3698219
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
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
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-(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
3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 3757673
6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4261109
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
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-chloro-9-(3-chlorophenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3769534
6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3825481

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1oc2c3c(c(Cl)cc2c2c1CCC2)OCN(c1ccc(F)c(Cl)c1)C3.
What is the InChIKey of 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?
The InChIKey is WRYVKZRQWPIVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FNO3/c21-15-6-10(4-5-17(15)23)24-8-14-18-13(7-16(22)19(14)26-9-24)11-2-1-3-12(11)20(25)27-18/h4-7H,1-3,8-9H2.
What are the key properties of 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?
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 has a molecular weight of 406.24 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4527303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).