12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene

C13H9BrN2O — CID 115467528

IUPAC12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene
SMILESBrc1ccc2nc3c(n2c1)CCc1occc1-3
InChIInChI=1S/C13H9BrN2O/c14-8-1-4-12-15-13-9-5-6-17-11(9)3-2-10(13)16(12)7-8/h1,4-7H,2-3H2
InChIKeyLHJDWZRWTSRCOK-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.46
Rot. Bonds

About 12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene

12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene (PubChem CID 115467528) has the molecular formula C13H9BrN2O and a molecular weight of 289.13 g/mol. Its IUPAC name is 12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene.

Molecular Properties

Compound Name12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene
PubChem CID115467528
Molecular FormulaC13H9BrN2O
Molecular Weight289.13 g/mol
Exact Mass287.99
IUPAC Name12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene
SMILESBrc1ccc2nc3c(n2c1)CCc1occc1-3
InChIInChI=1S/C13H9BrN2O/c14-8-1-4-12-15-13-9-5-6-17-11(9)3-2-10(13)16(12)7-8/h1,4-7H,2-3H2
InChIKeyLHJDWZRWTSRCOK-UHFFFAOYSA-N
XLogP3.46
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

12-methyl-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene
CID 113315472
12-bromo-14-methyl-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene
CID 83170272
15-bromo-13,19-diazatricyclo[10.7.0.013,18]nonadeca-1(12),14,16,18-tetraene
CID 115403550
12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine
CID 114265496
8-bromo-4,5-dihydrofuro[2,3-c]acridine-6-carboxylic acid
CID 115466648
3,6-dibromo-2-(4-methylphenyl)imidazo[1,2-a]pyridine
CID 165178013
11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-13-ylmethanamine
CID 81462631
13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane]
CID 177379241
6-bromo-2-(5-bromo-2-fluorophenyl)imidazo[1,2-a]pyridin-3-amine
CID 63617742
6-bromo-2-naphthalen-1-ylimidazo[1,2-a]pyridin-3-amine
CID 63617250
2-(3-benzyl-6-bromoimidazo[1,2-a]pyridin-2-yl)phenol
CID 122383815
6-bromo-2-phenylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 113303487

Frequently Asked Questions

What is the IUPAC name of 12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene?
The IUPAC name of 12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene (CID 115467528) is 12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene.
What is the SMILES notation for 12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene?
The canonical SMILES for 12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene is Brc1ccc2nc3c(n2c1)CCc1occc1-3.
What is the InChIKey of 12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene?
The InChIKey is LHJDWZRWTSRCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O/c14-8-1-4-12-15-13-9-5-6-17-11(9)3-2-10(13)16(12)7-8/h1,4-7H,2-3H2.
What are the key properties of 12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene?
12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene has a molecular weight of 289.13 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-5-oxa-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene is sourced from PubChem (CID 115467528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).