10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

C22H15Br2ClN2O2 — CID 159363074

IUPAC10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESBrc1ccc2c3c(ccnc13)CCO2.Clc1cc2c3c(ccc(Br)c3n1)OCC2
InChIInChI=1S/C11H7BrClNO.C11H8BrNO/c12-7-1-2-8-10-6(3-4-15-8)5-9(13)14-11(7)10;12-8-1-2-9-10-7(4-6-14-9)3-5-13-11(8)10/h1-2,5H,3-4H2;1-3,5H,4,6H2
InChIKeyLITYUIIHJZPXIG-UHFFFAOYSA-N
MW534.64 g/mol
LogP6.52
Rot. Bonds

About 10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (PubChem CID 159363074) has the molecular formula C22H15Br2ClN2O2 and a molecular weight of 534.64 g/mol. Its IUPAC name is 10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.

Molecular Properties

Compound Name10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
PubChem CID159363074
Molecular FormulaC22H15Br2ClN2O2
Molecular Weight534.64 g/mol
Exact Mass531.92
IUPAC Name10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESBrc1ccc2c3c(ccnc13)CCO2.Clc1cc2c3c(ccc(Br)c3n1)OCC2
InChIInChI=1S/C11H7BrClNO.C11H8BrNO/c12-7-1-2-8-10-6(3-4-15-8)5-9(13)14-11(7)10;12-8-1-2-9-10-7(4-6-14-9)3-5-13-11(8)10/h1-2,5H,3-4H2;1-3,5H,4,6H2
InChIKeyLITYUIIHJZPXIG-UHFFFAOYSA-N
XLogP6.52
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene with MolForge

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Related Compounds

N,N-dimethyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-amine
CID 123214625
10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
CID 59606778
10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
CID 159489420
bis(7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylboronic acid);bis(5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid);bis(10-oxa-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-6-ylboronic acid);bis(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid);tetrahydrochloride
CID 161059306
5-bromo-7-chloroquinoxaline;7-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)quinoxaline
CID 159079580
5-bromo-4-chloro-2,3-dihydro-1-benzofuran
CID 82374686
4,5,8-tribromoquinoline
CID 114764035
3-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 112571955
6-chloro-2,3-dihydrofuro[3,2-c]pyridine
CID 10725593
2-[6-chloro-5-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid
CID 123824695
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine
CID 43654713
(2S)-2-[6-chloro-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126117

Frequently Asked Questions

What is the IUPAC name of 10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The IUPAC name of 10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (CID 159363074) is 10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.
What is the SMILES notation for 10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The canonical SMILES for 10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is Brc1ccc2c3c(ccnc13)CCO2.Clc1cc2c3c(ccc(Br)c3n1)OCC2.
What is the InChIKey of 10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The InChIKey is LITYUIIHJZPXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClNO.C11H8BrNO/c12-7-1-2-8-10-6(3-4-15-8)5-9(13)14-11(7)10;12-8-1-2-9-10-7(4-6-14-9)3-5-13-11(8)10/h1-2,5H,3-4H2;1-3,5H,4,6H2.
What are the key properties of 10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene has a molecular weight of 534.64 g/mol, XLogP of 6.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-7-chloro-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;10-bromo-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is sourced from PubChem (CID 159363074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).