(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

C19H19BrN2O3 — CID 171153733

IUPAC(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
SMILESCOc1cc(Br)cc2c1O[C@]1(C)CC2NC(=O)N1c1ccc(C)cc1
InChIInChI=1S/C19H19BrN2O3/c1-11-4-6-13(7-5-11)22-18(23)21-15-10-19(22,2)25-17-14(15)8-12(20)9-16(17)24-3/h4-9,15H,10H2,1-3H3,(H,21,23)/t15?,19-/m1/s1
InChIKeyKVSMBNVRPLHWLA-XCWJXAQQSA-N
MW403.28 g/mol
LogP4.54
Rot. Bonds2

About (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

(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 (PubChem CID 171153733) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171153733
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name(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
SMILESCOc1cc(Br)cc2c1O[C@]1(C)CC2NC(=O)N1c1ccc(C)cc1
InChIInChI=1S/C19H19BrN2O3/c1-11-4-6-13(7-5-11)22-18(23)21-15-10-19(22,2)25-17-14(15)8-12(20)9-16(17)24-3/h4-9,15H,10H2,1-3H3,(H,21,23)/t15?,19-/m1/s1
InChIKeyKVSMBNVRPLHWLA-XCWJXAQQSA-N
XLogP4.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 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
(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
(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-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
(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
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
(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
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
(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
(1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 86771837

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(Br)cc2c1O[C@]1(C)CC2NC(=O)N1c1ccc(C)cc1.
What is the InChIKey of (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?
The InChIKey is KVSMBNVRPLHWLA-XCWJXAQQSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-11-4-6-13(7-5-11)22-18(23)21-15-10-19(22,2)25-17-14(15)8-12(20)9-16(17)24-3/h4-9,15H,10H2,1-3H3,(H,21,23)/t15?,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.28 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171153733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).