6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde

C17H17NO3 — CID 701775

IUPAC6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde
SMILESCc1c(C=O)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C17H17NO3/c1-10-13-8-11-4-2-6-18-7-3-5-12(15(11)18)16(13)21-17(20)14(10)9-19/h8-9H,2-7H2,1H3
InChIKeyZBZZGJPDANZGGV-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.61
Rot. Bonds1

About 6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde

6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde (PubChem CID 701775) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde.

Molecular Properties

Compound Name6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde
PubChem CID701775
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde
SMILESCc1c(C=O)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C17H17NO3/c1-10-13-8-11-4-2-6-18-7-3-5-12(15(11)18)16(13)21-17(20)14(10)9-19/h8-9H,2-7H2,1H3
InChIKeyZBZZGJPDANZGGV-UHFFFAOYSA-N
XLogP2.61
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde with MolForge

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Related Compounds

Coumarin 153
CID 72652
LD 490
CID 94022
Coumarin 343
CID 108770
2,3,6,7-tetrahydro-9-methyl-1H,5H,11H-(1)benzopyrano(6,7,8-ij)quinolizin-11-one
CID 94517
Coumarin 314
CID 72653
Coumarin 521
CID 72655
2H-Pyrano[3,2-g]quinolin-2-one, 6,7,8,9-tetrahydro-4-methyl-
CID 100789
7-(Diethylamino)-2-oxo-2H-chromene-3-carbaldehyde
CID 143191
Coumarin 337
CID 72654
Coumarin 480 D dye content 99
CID 831331
1H,5H-Cyclopenta(3,4)(1)benzopyrano(6,7,8-ij)quinolizin-12(9H)-one, 2,3,6,7,10,11-hexahydro-
CID 100336
5-(2-Morpholin-4-ylethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 658792

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde?
The IUPAC name of 6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde (CID 701775) is 6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde.
What is the SMILES notation for 6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde?
The canonical SMILES for 6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde is Cc1c(C=O)c(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of 6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde?
The InChIKey is ZBZZGJPDANZGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-10-13-8-11-4-2-6-18-7-3-5-12(15(11)18)16(13)21-17(20)14(10)9-19/h8-9H,2-7H2,1H3.
What are the key properties of 6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde?
6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde has a molecular weight of 283.33 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-5-carbaldehyde is sourced from PubChem (CID 701775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).