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

C17H16BrNO4 — CID 45039380

IUPAC7-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
SMILESCOc1cc2c3c(c1Br)CN(C=O)CCC31C=CC(=O)CC1O2
InChIInChI=1S/C17H16BrNO4/c1-22-13-7-12-15-11(16(13)18)8-19(9-20)5-4-17(15)3-2-10(21)6-14(17)23-12/h2-3,7,9,14H,4-6,8H2,1H3
InChIKeyYLJGRXPIIRKMCQ-UHFFFAOYSA-N
MW378.22 g/mol
LogP2.35
Rot. Bonds2

About 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

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 (PubChem CID 45039380) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID45039380
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name7-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
SMILESCOc1cc2c3c(c1Br)CN(C=O)CCC31C=CC(=O)CC1O2
InChIInChI=1S/C17H16BrNO4/c1-22-13-7-12-15-11(16(13)18)8-19(9-20)5-4-17(15)3-2-10(21)6-14(17)23-12/h2-3,7,9,14H,4-6,8H2,1H3
InChIKeyYLJGRXPIIRKMCQ-UHFFFAOYSA-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

(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
(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
(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
(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
N-[(9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ylidene)amino]-N-methylmethanamine
CID 69463411
(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
(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
CID 170423956
(1S,10R)-5-hydroxy-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-one
CID 122391296
9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-one
CID 626982
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-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene
CID 58872807

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c3c(c1Br)CN(C=O)CCC31C=CC(=O)CC1O2.
What is the InChIKey of 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?
The InChIKey is YLJGRXPIIRKMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-22-13-7-12-15-11(16(13)18)8-19(9-20)5-4-17(15)3-2-10(21)6-14(17)23-12/h2-3,7,9,14H,4-6,8H2,1H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 45039380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).