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

C20H15BrClNO3 — CID 3729216

IUPAC4-(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
SMILESO=c1oc2c3c(ccc2c2c1CCC2)OCN(c1ccc(Br)cc1Cl)C3
InChIInChI=1S/C20H15BrClNO3/c21-11-4-6-17(16(22)8-11)23-9-15-18(25-10-23)7-5-13-12-2-1-3-14(12)20(24)26-19(13)15/h4-8H,1-3,9-10H2
InChIKeyGLXGOUVXOPGBRD-UHFFFAOYSA-N
MW432.70 g/mol
LogP5.05
Rot. Bonds1

About 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

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 (PubChem CID 3729216) has the molecular formula C20H15BrClNO3 and a molecular weight of 432.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID3729216
Molecular FormulaC20H15BrClNO3
Molecular Weight432.70 g/mol
Exact Mass430.99
IUPAC Name4-(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
SMILESO=c1oc2c3c(ccc2c2c1CCC2)OCN(c1ccc(Br)cc1Cl)C3
InChIInChI=1S/C20H15BrClNO3/c21-11-4-6-17(16(22)8-11)23-9-15-18(25-10-23)7-5-13-12-2-1-3-14(12)20(24)26-19(13)15/h4-8H,1-3,9-10H2
InChIKeyGLXGOUVXOPGBRD-UHFFFAOYSA-N
XLogP5.05
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.70
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 3757673
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
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-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 7660228
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
3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 4912623
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
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-(2,2-diphenylethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 3760105
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
3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2016090
9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2017103

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1oc2c3c(ccc2c2c1CCC2)OCN(c1ccc(Br)cc1Cl)C3.
What is the InChIKey of 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?
The InChIKey is GLXGOUVXOPGBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClNO3/c21-11-4-6-17(16(22)8-11)23-9-15-18(25-10-23)7-5-13-12-2-1-3-14(12)20(24)26-19(13)15/h4-8H,1-3,9-10H2.
What are the key properties of 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?
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 has a molecular weight of 432.70 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3729216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).