(1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide

C18H18BrNO4 — CID 101222571

IUPAC(1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide
SMILESCOc1cc(Br)c2c3c1O[C@@H]1CC(=O)C=C[C@]31CCC[C@H]2C(N)=O
InChIInChI=1S/C18H18BrNO4/c1-23-12-8-11(19)14-10(17(20)22)3-2-5-18-6-4-9(21)7-13(18)24-16(12)15(14)18/h4,6,8,10,13H,2-3,5,7H2,1H3,(H2,20,22)/t10-,13-,18+/m1/s1
InChIKeyLZKBKNIYRDVXGC-ZEWFUEFWSA-N
MW392.25 g/mol
LogP2.74
Rot. Bonds2

About (1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide

(1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide (PubChem CID 101222571) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is (1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide.

Molecular Properties

Compound Name(1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide
PubChem CID101222571
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name(1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide
SMILESCOc1cc(Br)c2c3c1O[C@@H]1CC(=O)C=C[C@]31CCC[C@H]2C(N)=O
InChIInChI=1S/C18H18BrNO4/c1-23-12-8-11(19)14-10(17(20)22)3-2-5-18-6-4-9(21)7-13(18)24-16(12)15(14)18/h4,6,8,10,13H,2-3,5,7H2,1H3,(H2,20,22)/t10-,13-,18+/m1/s1
InChIKeyLZKBKNIYRDVXGC-ZEWFUEFWSA-N
XLogP2.74
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide with MolForge

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Related Compounds

(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
7-bromo-9-methoxy-14-oxo-11-oxoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxamide
CID 163527869
(1S,12S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one;trifluoroborane
CID 15981308
7-bromo-8-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbaldehyde
CID 45039380
(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one
CID 90976945
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
2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate
CID 18719919
(12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate
CID 25007383
(1S,5S,14R)-5-amino-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 163916605
(1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 11325617
propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate
CID 71209874
(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

Frequently Asked Questions

What is the IUPAC name of (1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide?
The IUPAC name of (1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide (CID 101222571) is (1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide.
What is the SMILES notation for (1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide?
The canonical SMILES for (1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide is COc1cc(Br)c2c3c1O[C@@H]1CC(=O)C=C[C@]31CCC[C@H]2C(N)=O.
What is the InChIKey of (1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide?
The InChIKey is LZKBKNIYRDVXGC-ZEWFUEFWSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-23-12-8-11(19)14-10(17(20)22)3-2-5-18-6-4-9(21)7-13(18)24-16(12)15(14)18/h4,6,8,10,13H,2-3,5,7H2,1H3,(H2,20,22)/t10-,13-,18+/m1/s1.
What are the key properties of (1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide?
(1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide has a molecular weight of 392.25 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide is sourced from PubChem (CID 101222571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).