(1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione

C17H18BrNO4 — CID 639476

IUPAC(1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione
SMILESCOc1cc(Br)c2c3c1O[C@@H]1CC(=O)CC[C@]31CCN(C)C2=O
InChIInChI=1S/C17H18BrNO4/c1-19-6-5-17-4-3-9(20)7-12(17)23-15-11(22-2)8-10(18)13(14(15)17)16(19)21/h8,12H,3-7H2,1-2H3/t12-,17-/m1/s1
InChIKeyAMYZEWPVNZMAFG-SJKOYZFVSA-N
MW380.24 g/mol
LogP2.69
Rot. Bonds1

About (1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione

(1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione (PubChem CID 639476) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is (1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione.

Molecular Properties

Compound Name(1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione
PubChem CID639476
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name(1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione
SMILESCOc1cc(Br)c2c3c1O[C@@H]1CC(=O)CC[C@]31CCN(C)C2=O
InChIInChI=1S/C17H18BrNO4/c1-19-6-5-17-4-3-9(20)7-12(17)23-15-11(22-2)8-10(18)13(14(15)17)16(19)21/h8,12H,3-7H2,1-2H3/t12-,17-/m1/s1
InChIKeyAMYZEWPVNZMAFG-SJKOYZFVSA-N
XLogP2.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione with MolForge

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Related Compounds

(1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one
CID 11384810
ethyl (1R,12S)-9-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-triene-4-carboxylate
CID 23252482
(1R)-7-bromo-9-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carbaldehyde
CID 54416938
8-bromo-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 175489146
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
(4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10027810
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
1-(2,4-dibromo-5-methoxyphenyl)piperidin-4-one
CID 103414426
8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene]
CID 58966799
(3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 90901794
CID 15978765
CID 15978765
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596

Frequently Asked Questions

What is the IUPAC name of (1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione?
The IUPAC name of (1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione (CID 639476) is (1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione.
What is the SMILES notation for (1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione?
The canonical SMILES for (1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione is COc1cc(Br)c2c3c1O[C@@H]1CC(=O)CC[C@]31CCN(C)C2=O.
What is the InChIKey of (1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione?
The InChIKey is AMYZEWPVNZMAFG-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-19-6-5-17-4-3-9(20)7-12(17)23-15-11(22-2)8-10(18)13(14(15)17)16(19)21/h8,12H,3-7H2,1-2H3/t12-,17-/m1/s1.
What are the key properties of (1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione?
(1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione has a molecular weight of 380.24 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione is sourced from PubChem (CID 639476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).