5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C19H15BrN4O3 — CID 86299254

IUPAC5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCc1noc(C)c1-c1cc(Br)c2[nH]c(=O)n3c2c1OCC3c1ccccn1
InChIInChI=1S/C19H15BrN4O3/c1-9-15(10(2)27-23-9)11-7-12(20)16-17-18(11)26-8-14(24(17)19(25)22-16)13-5-3-4-6-21-13/h3-7,14H,8H2,1-2H3,(H,22,25)
InChIKeyNXXRHSPHVQKNLW-UHFFFAOYSA-N
MW427.26 g/mol
LogP3.74
Rot. Bonds2

About 5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 86299254) has the molecular formula C19H15BrN4O3 and a molecular weight of 427.26 g/mol. Its IUPAC name is 5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID86299254
Molecular FormulaC19H15BrN4O3
Molecular Weight427.26 g/mol
Exact Mass426.03
IUPAC Name5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCc1noc(C)c1-c1cc(Br)c2[nH]c(=O)n3c2c1OCC3c1ccccn1
InChIInChI=1S/C19H15BrN4O3/c1-9-15(10(2)27-23-9)11-7-12(20)16-17-18(11)26-8-14(24(17)19(25)22-16)13-5-3-4-6-21-13/h3-7,14H,8H2,1-2H3,(H,22,25)
InChIKeyNXXRHSPHVQKNLW-UHFFFAOYSA-N
XLogP3.74
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-5-carbonitrile
CID 86299255
(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 90409685
N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 90409243
7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-5-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 86299121
(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide
CID 154584695
7-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 90408986
(11R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-2-pyrrolidin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
CID 138374595
3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid
CID 175194091
11-[2-(aminomethyl)-3-pyridinyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 86299181
1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol
CID 90438020
1-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]ethanone
CID 148807225
3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-yl]pyridine-2-carboxamide
CID 86299180

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 86299254) is 5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is Cc1noc(C)c1-c1cc(Br)c2[nH]c(=O)n3c2c1OCC3c1ccccn1.
What is the InChIKey of 5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is NXXRHSPHVQKNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O3/c1-9-15(10(2)27-23-9)11-7-12(20)16-17-18(11)26-8-14(24(17)19(25)22-16)13-5-3-4-6-21-13/h3-7,14H,8H2,1-2H3,(H,22,25).
What are the key properties of 5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 427.26 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 86299254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).