(1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C19H19BrN2O2 — CID 98046400

IUPAC(1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc(C)c(N2C(=O)N[C@H]3C[C@@]2(C)Oc2ccc(Br)cc23)c1
InChIInChI=1S/C19H19BrN2O2/c1-11-4-5-12(2)16(8-11)22-18(23)21-15-10-19(22,3)24-17-7-6-13(20)9-14(15)17/h4-9,15H,10H2,1-3H3,(H,21,23)/t15-,19+/m0/s1
InChIKeyALLNYIOJYVHOJJ-HNAYVOBHSA-N
MW387.28 g/mol
LogP4.84
Rot. Bonds1

About (1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 98046400) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is (1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID98046400
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name(1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc(C)c(N2C(=O)N[C@H]3C[C@@]2(C)Oc2ccc(Br)cc23)c1
InChIInChI=1S/C19H19BrN2O2/c1-11-4-5-12(2)16(8-11)22-18(23)21-15-10-19(22,3)24-17-7-6-13(20)9-14(15)17/h4-9,15H,10H2,1-3H3,(H,21,23)/t15-,19+/m0/s1
InChIKeyALLNYIOJYVHOJJ-HNAYVOBHSA-N
XLogP4.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Related Compounds

10-(3,4-dimethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430258
(1S,9R)-4-bromo-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51028964
(1S,9R)-4-bromo-10-(2,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51027955
4-bromo-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 18579298
(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98168264
(1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98194644
3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid
CID 7183416
3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid
CID 18559368
(1S,9R)-4-bromo-6-methoxy-10-(2-methoxy-5-methylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98197053
10-(3-bromophenyl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430234
4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 4084295
10-cyclopropyl-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460351

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 98046400) is (1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is Cc1ccc(C)c(N2C(=O)N[C@H]3C[C@@]2(C)Oc2ccc(Br)cc23)c1.
What is the InChIKey of (1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is ALLNYIOJYVHOJJ-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c1-11-4-5-12(2)16(8-11)22-18(23)21-15-10-19(22,3)24-17-7-6-13(20)9-14(15)17/h4-9,15H,10H2,1-3H3,(H,21,23)/t15-,19+/m0/s1.
What are the key properties of (1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 387.28 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 98046400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).