(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

C20H21BrN2O4 — CID 98197053

IUPAC(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
SMILESCOc1ccc(C)cc1N1C(=O)N[C@H]2C[C@@]1(C)Oc1c(OC)cc(Br)cc12
InChIInChI=1S/C20H21BrN2O4/c1-11-5-6-16(25-3)15(7-11)23-19(24)22-14-10-20(23,2)27-18-13(14)8-12(21)9-17(18)26-4/h5-9,14H,10H2,1-4H3,(H,22,24)/t14-,20+/m0/s1
InChIKeyUSOLELLCBQHGHM-VBKZILBWSA-N
MW433.30 g/mol
LogP4.54
Rot. Bonds3

About (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

(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 (PubChem CID 98197053) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98197053
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name(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
SMILESCOc1ccc(C)cc1N1C(=O)N[C@H]2C[C@@]1(C)Oc1c(OC)cc(Br)cc12
InChIInChI=1S/C20H21BrN2O4/c1-11-5-6-16(25-3)15(7-11)23-19(24)22-14-10-20(23,2)27-18-13(14)8-12(21)9-17(18)26-4/h5-9,14H,10H2,1-4H3,(H,22,24)/t14-,20+/m0/s1
InChIKeyUSOLELLCBQHGHM-VBKZILBWSA-N
XLogP4.54
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(9R)-4-bromo-6-methoxy-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 171153733
(1S,9S)-4-bromo-10-(3,5-dimethylphenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7470573
(1R,9S)-4-bromo-10-(3,4-dimethoxyphenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 83275590
(1R,9S)-4-bromo-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98174053
4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460300
(1S,9R)-4-bromo-10-(3-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51027750
(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
(1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98197075
(1R,9R)-10-(3,4-dimethoxyphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7183417
(1S,9R)-10-(3,4-dimethoxyphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51025024
(9R)-10-(3,5-dimethylphenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 171153706
6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430248

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C)cc1N1C(=O)N[C@H]2C[C@@]1(C)Oc1c(OC)cc(Br)cc12.
What is the InChIKey of (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?
The InChIKey is USOLELLCBQHGHM-VBKZILBWSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-11-5-6-16(25-3)15(7-11)23-19(24)22-14-10-20(23,2)27-18-13(14)8-12(21)9-17(18)26-4/h5-9,14H,10H2,1-4H3,(H,22,24)/t14-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.30 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98197053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).