naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone

C21H15NO2 — CID 154179948

IUPACnaphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone
SMILESO=C(c1cccc2ccccc12)c1cn2c3c(cccc13)OCC2
InChIInChI=1S/C21H15NO2/c23-21(17-9-3-6-14-5-1-2-7-15(14)17)18-13-22-11-12-24-19-10-4-8-16(18)20(19)22/h1-10,13H,11-12H2
InChIKeyHZPFCGTYYBXGKG-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.42
Rot. Bonds2

About naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone

naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone (PubChem CID 154179948) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone.

Molecular Properties

Compound Namenaphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone
PubChem CID154179948
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Namenaphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone
SMILESO=C(c1cccc2ccccc12)c1cn2c3c(cccc13)OCC2
InChIInChI=1S/C21H15NO2/c23-21(17-9-3-6-14-5-1-2-7-15(14)17)18-13-22-11-12-24-19-10-4-8-16(18)20(19)22/h1-10,13H,11-12H2
InChIKeyHZPFCGTYYBXGKG-UHFFFAOYSA-N
XLogP4.42
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 21261005
2,3-dihydro-1,4-benzoxazin-4-yl(naphthalen-1-yl)methanone
CID 46299935
11-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
CID 146319575
[(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone
CID 72712552
4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride
CID 176549696
naphthalen-1-yl-(2,3,4,5,6-pentafluorophenyl)methanone
CID 146007709
[(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone
CID 163605289
naphthalen-1-yl-(1-phenylindol-3-yl)methanone
CID 175269480
4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione
CID 139979831
3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid
CID 158672923
ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone
CID 169175667
3-[(E)-1-naphthalen-1-yl-1-oxobut-2-en-2-yl]-1,3-oxazolidin-2-one
CID 177441765

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone?
The IUPAC name of naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone (CID 154179948) is naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone.
What is the SMILES notation for naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone?
The canonical SMILES for naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone is O=C(c1cccc2ccccc12)c1cn2c3c(cccc13)OCC2.
What is the InChIKey of naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone?
The InChIKey is HZPFCGTYYBXGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c23-21(17-9-3-6-14-5-1-2-7-15(14)17)18-13-22-11-12-24-19-10-4-8-16(18)20(19)22/h1-10,13H,11-12H2.
What are the key properties of naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone?
naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone has a molecular weight of 313.36 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone is sourced from PubChem (CID 154179948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).