(1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one

C16H17NO — CID 10847599

IUPAC(1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one
SMILESCN1CC2=CC[C@@H]3C[C@]2(Cc2ccccc23)C1=O
InChIInChI=1S/C16H17NO/c1-17-10-13-7-6-12-9-16(13,15(17)18)8-11-4-2-3-5-14(11)12/h2-5,7,12H,6,8-10H2,1H3/t12-,16+/m1/s1
InChIKeyMWWPBKOOOWGYSV-WBMJQRKESA-N
MW239.32 g/mol
LogP2.50
Rot. Bonds

About (1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one

(1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one (PubChem CID 10847599) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is (1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one.

Molecular Properties

Compound Name(1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one
PubChem CID10847599
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name(1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one
SMILESCN1CC2=CC[C@@H]3C[C@]2(Cc2ccccc23)C1=O
InChIInChI=1S/C16H17NO/c1-17-10-13-7-6-12-9-16(13,15(17)18)8-11-4-2-3-5-14(11)12/h2-5,7,12H,6,8-10H2,1H3/t12-,16+/m1/s1
InChIKeyMWWPBKOOOWGYSV-WBMJQRKESA-N
XLogP2.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one?
The IUPAC name of (1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one (CID 10847599) is (1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one.
What is the SMILES notation for (1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one?
The canonical SMILES for (1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one is CN1CC2=CC[C@@H]3C[C@]2(Cc2ccccc23)C1=O.
What is the InChIKey of (1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one?
The InChIKey is MWWPBKOOOWGYSV-WBMJQRKESA-N. The full InChI is InChI=1S/C16H17NO/c1-17-10-13-7-6-12-9-16(13,15(17)18)8-11-4-2-3-5-14(11)12/h2-5,7,12H,6,8-10H2,1H3/t12-,16+/m1/s1.
What are the key properties of (1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one?
(1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one has a molecular weight of 239.32 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one is sourced from PubChem (CID 10847599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).