12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one

C16H17NO — CID 20707399

IUPAC12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one
SMILESC=C1Cc2c(cc3c4c2CCCN4CCC3)C1=O
InChIInChI=1S/C16H17NO/c1-10-8-13-12-5-3-7-17-6-2-4-11(15(12)17)9-14(13)16(10)18/h9H,1-8H2
InChIKeyRPBPMAWIXULGQA-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.68
Rot. Bonds

About 12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one

12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one (PubChem CID 20707399) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one.

Molecular Properties

Compound Name12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one
PubChem CID20707399
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one
SMILESC=C1Cc2c(cc3c4c2CCCN4CCC3)C1=O
InChIInChI=1S/C16H17NO/c1-10-8-13-12-5-3-7-17-6-2-4-11(15(12)17)9-14(13)16(10)18/h9H,1-8H2
InChIKeyRPBPMAWIXULGQA-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one?
The IUPAC name of 12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one (CID 20707399) is 12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one.
What is the SMILES notation for 12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one?
The canonical SMILES for 12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one is C=C1Cc2c(cc3c4c2CCCN4CCC3)C1=O.
What is the InChIKey of 12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one?
The InChIKey is RPBPMAWIXULGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-10-8-13-12-5-3-7-17-6-2-4-11(15(12)17)9-14(13)16(10)18/h9H,1-8H2.
What are the key properties of 12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one?
12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one has a molecular weight of 239.32 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one is sourced from PubChem (CID 20707399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).