5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one

C16H17NO2 — CID 123448751

IUPAC5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one
SMILESC=C1Cc2cc3c4c(c2OC1=O)CCCN4CCC3
InChIInChI=1S/C16H17NO2/c1-10-8-12-9-11-4-2-6-17-7-3-5-13(14(11)17)15(12)19-16(10)18/h9H,1-8H2
InChIKeyQCONCWKQNMVMSL-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.40
Rot. Bonds

About 5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one

5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one (PubChem CID 123448751) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one.

Molecular Properties

Compound Name5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one
PubChem CID123448751
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one
SMILESC=C1Cc2cc3c4c(c2OC1=O)CCCN4CCC3
InChIInChI=1S/C16H17NO2/c1-10-8-12-9-11-4-2-6-17-7-3-5-13(14(11)17)15(12)19-16(10)18/h9H,1-8H2
InChIKeyQCONCWKQNMVMSL-UHFFFAOYSA-N
XLogP2.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one
CID 20707399
6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one
CID 175647655
5-ethenyl-4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene
CID 143192387
CID 101242759
CID 101242759
7-iodo-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
CID 146667407
2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 144605931
2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 162692221
5-ethenyl-4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;methanol
CID 143192386
(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea
CID 78426148
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 146670374
1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one
CID 169026628

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one?
The IUPAC name of 5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one (CID 123448751) is 5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one.
What is the SMILES notation for 5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one?
The canonical SMILES for 5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one is C=C1Cc2cc3c4c(c2OC1=O)CCCN4CCC3.
What is the InChIKey of 5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one?
The InChIKey is QCONCWKQNMVMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-10-8-12-9-11-4-2-6-17-7-3-5-13(14(11)17)15(12)19-16(10)18/h9H,1-8H2.
What are the key properties of 5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one?
5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one has a molecular weight of 255.32 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one is sourced from PubChem (CID 123448751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).