11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one

C16H19NO — CID 91060740

IUPAC11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one
SMILESO=C1NC2C3CCC(CC3)C2Cc2ccccc21
InChIInChI=1S/C16H19NO/c18-16-13-4-2-1-3-12(13)9-14-10-5-7-11(8-6-10)15(14)17-16/h1-4,10-11,14-15H,5-9H2,(H,17,18)
InChIKeyMEXAWWCHFHAYMW-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.78
Rot. Bonds

About 11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one

11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one (PubChem CID 91060740) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one.

Molecular Properties

Compound Name11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one
PubChem CID91060740
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one
SMILESO=C1NC2C3CCC(CC3)C2Cc2ccccc21
InChIInChI=1S/C16H19NO/c18-16-13-4-2-1-3-12(13)9-14-10-5-7-11(8-6-10)15(14)17-16/h1-4,10-11,14-15H,5-9H2,(H,17,18)
InChIKeyMEXAWWCHFHAYMW-UHFFFAOYSA-N
XLogP2.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 15416039
(3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 92977970
3-morpholin-4-yl-3,4-dihydro-2H-isoquinolin-1-one
CID 167326828
formaldehyde;3-(4-phenylphenyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 90836953
4-amino-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 118856234
(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate
CID 102256505
2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione
CID 15075929
(3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 164681567
3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 141023989
4-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 102550817
3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 110690403
1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690484

Frequently Asked Questions

What is the IUPAC name of 11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one?
The IUPAC name of 11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one (CID 91060740) is 11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one.
What is the SMILES notation for 11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one?
The canonical SMILES for 11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one is O=C1NC2C3CCC(CC3)C2Cc2ccccc21.
What is the InChIKey of 11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one?
The InChIKey is MEXAWWCHFHAYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c18-16-13-4-2-1-3-12(13)9-14-10-5-7-11(8-6-10)15(14)17-16/h1-4,10-11,14-15H,5-9H2,(H,17,18).
What are the key properties of 11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one?
11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one has a molecular weight of 241.33 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-one is sourced from PubChem (CID 91060740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).