6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione

C22H14BrNO3 — CID 169452341

IUPAC6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione
SMILESO=C1CC(c2ccccc2Br)c2c(c3ccc4ccccc4c3[nH]c2=O)O1
InChIInChI=1S/C22H14BrNO3/c23-17-8-4-3-7-14(17)16-11-18(25)27-21-15-10-9-12-5-1-2-6-13(12)20(15)24-22(26)19(16)21/h1-10,16H,11H2,(H,24,26)
InChIKeyACHTTWSXNNOWHM-UHFFFAOYSA-N
MW420.26 g/mol
LogP4.88
Rot. Bonds1

About 6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione

6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione (PubChem CID 169452341) has the molecular formula C22H14BrNO3 and a molecular weight of 420.26 g/mol. Its IUPAC name is 6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione.

Molecular Properties

Compound Name6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione
PubChem CID169452341
Molecular FormulaC22H14BrNO3
Molecular Weight420.26 g/mol
Exact Mass419.02
IUPAC Name6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione
SMILESO=C1CC(c2ccccc2Br)c2c(c3ccc4ccccc4c3[nH]c2=O)O1
InChIInChI=1S/C22H14BrNO3/c23-17-8-4-3-7-14(17)16-11-18(25)27-21-15-10-9-12-5-1-2-6-13(12)20(15)24-22(26)19(16)21/h1-10,16H,11H2,(H,24,26)
InChIKeyACHTTWSXNNOWHM-UHFFFAOYSA-N
XLogP4.88
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione with MolForge

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Related Compounds

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CID 7220900
(4R)-4-thiophen-3-yl-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
CID 7220907
3-methyl-4-phenyl-1H-benzo[h]quinolin-2-one
CID 102280942
4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 155519319
4-amino-6-[4-(dimethylamino)phenyl]-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 155515683
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CID 51688966
(5R)-2-amino-5-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557390
(4R)-4-[3-(trifluoromethyl)phenyl]-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
CID 7220904
4-cyclopropyl-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
CID 6324683
5-(2-bromophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione?
The IUPAC name of 6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione (CID 169452341) is 6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione.
What is the SMILES notation for 6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione?
The canonical SMILES for 6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione is O=C1CC(c2ccccc2Br)c2c(c3ccc4ccccc4c3[nH]c2=O)O1.
What is the InChIKey of 6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione?
The InChIKey is ACHTTWSXNNOWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNO3/c23-17-8-4-3-7-14(17)16-11-18(25)27-21-15-10-9-12-5-1-2-6-13(12)20(15)24-22(26)19(16)21/h1-10,16H,11H2,(H,24,26).
What are the key properties of 6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione?
6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione has a molecular weight of 420.26 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),11,13,15,17-hexaene-4,8-dione is sourced from PubChem (CID 169452341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).