(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

C20H21BrN2O5 — CID 83275590

IUPAC(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
SMILESCOc1ccc(N2C(=O)N[C@@H]3C[C@]2(C)Oc2c(OC)cc(Br)cc23)cc1OC
InChIInChI=1S/C20H21BrN2O5/c1-20-10-14(13-7-11(21)8-17(27-4)18(13)28-20)22-19(24)23(20)12-5-6-15(25-2)16(9-12)26-3/h5-9,14H,10H2,1-4H3,(H,22,24)/t14-,20+/m1/s1
InChIKeyIYQAYKKXWQWDHJ-VLIAUNLRSA-N
MW449.30 g/mol
LogP4.24
Rot. Bonds4

About (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

(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 (PubChem CID 83275590) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID83275590
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Name(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
SMILESCOc1ccc(N2C(=O)N[C@@H]3C[C@]2(C)Oc2c(OC)cc(Br)cc23)cc1OC
InChIInChI=1S/C20H21BrN2O5/c1-20-10-14(13-7-11(21)8-17(27-4)18(13)28-20)22-19(24)23(20)12-5-6-15(25-2)16(9-12)26-3/h5-9,14H,10H2,1-4H3,(H,22,24)/t14-,20+/m1/s1
InChIKeyIYQAYKKXWQWDHJ-VLIAUNLRSA-N
XLogP4.24
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-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
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
(1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 11900872
(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
(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
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
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 4644426
(1R,9R)-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 41098430

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N2C(=O)N[C@@H]3C[C@]2(C)Oc2c(OC)cc(Br)cc23)cc1OC.
What is the InChIKey of (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?
The InChIKey is IYQAYKKXWQWDHJ-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H21BrN2O5/c1-20-10-14(13-7-11(21)8-17(27-4)18(13)28-20)22-19(24)23(20)12-5-6-15(25-2)16(9-12)26-3/h5-9,14H,10H2,1-4H3,(H,22,24)/t14-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 83275590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).