(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

C17H16BrNO4 — CID 54416938

IUPAC(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
SMILESCOc1cc(Br)c2c3c1OC1CC(=O)C=C[C@]31CCN(C=O)C2
InChIInChI=1S/C17H16BrNO4/c1-22-13-7-12(18)11-8-19(9-20)5-4-17-3-2-10(21)6-14(17)23-16(13)15(11)17/h2-3,7,9,14H,4-6,8H2,1H3/t14?,17-/m1/s1
InChIKeyVYCRYYLXLRMMQK-FBMWCMRBSA-N
MW378.22 g/mol
LogP2.35
Rot. Bonds2

About (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

(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 (PubChem CID 54416938) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54416938
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name(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
SMILESCOc1cc(Br)c2c3c1OC1CC(=O)C=C[C@]31CCN(C=O)C2
InChIInChI=1S/C17H16BrNO4/c1-22-13-7-12(18)11-8-19(9-20)5-4-17-3-2-10(21)6-14(17)23-16(13)15(11)17/h2-3,7,9,14H,4-6,8H2,1H3/t14?,17-/m1/s1
InChIKeyVYCRYYLXLRMMQK-FBMWCMRBSA-N
XLogP2.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
(4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde
CID 89221072
(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
(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
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
(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
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
(14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 163498939
(1R,12R,14S)-7-bromo-9-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 58645946
(1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene
CID 58872807
(9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ylidene)hydrazine
CID 73303132
(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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(Br)c2c3c1OC1CC(=O)C=C[C@]31CCN(C=O)C2.
What is the InChIKey of (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?
The InChIKey is VYCRYYLXLRMMQK-FBMWCMRBSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-22-13-7-12(18)11-8-19(9-20)5-4-17-3-2-10(21)6-14(17)23-16(13)15(11)17/h2-3,7,9,14H,4-6,8H2,1H3/t14?,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.22 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54416938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).