(1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one

C13H11NO — CID 101429242

IUPAC(1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one
SMILESO=C1c2ccccc2[C@H]2CN1[C@@H]1C=C[C@H]21
InChIInChI=1S/C13H11NO/c15-13-10-4-2-1-3-8(10)11-7-14(13)12-6-5-9(11)12/h1-6,9,11-12H,7H2/t9-,11-,12-/m1/s1
InChIKeyPPCFXEYEEFTYTI-YUSALJHKSA-N
MW197.24 g/mol
LogP1.79
Rot. Bonds

About (1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one

(1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one (PubChem CID 101429242) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is (1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one.

Molecular Properties

Compound Name(1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one
PubChem CID101429242
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name(1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one
SMILESO=C1c2ccccc2[C@H]2CN1[C@@H]1C=C[C@H]21
InChIInChI=1S/C13H11NO/c15-13-10-4-2-1-3-8(10)11-7-14(13)12-6-5-9(11)12/h1-6,9,11-12H,7H2/t9-,11-,12-/m1/s1
InChIKeyPPCFXEYEEFTYTI-YUSALJHKSA-N
XLogP1.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 121006099
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CID 10773997
4b,5,10b,11-tetrahydrochrysene-6,12-dione
CID 11265495
(3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
CID 89164914
2-tert-butyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one
CID 71029773
11-azatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaen-12-one
CID 3800854
(3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 139246736
3-methyl-2,3,4,4a-tetrahydro-1H-pyrimido[1,6-b]isoindol-9-one
CID 12901808
(1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one
CID 102197195
(2R,10bS)-2-hydroxy-2,3,4,10b-tetrahydro-1H-pyrido[1,2-b]isoindol-6-one
CID 101357421
(1R)-9-oxa-11-azatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaen-12-one
CID 101254224
2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid
CID 12901798

Frequently Asked Questions

What is the IUPAC name of (1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one?
The IUPAC name of (1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one (CID 101429242) is (1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one.
What is the SMILES notation for (1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one?
The canonical SMILES for (1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one is O=C1c2ccccc2[C@H]2CN1[C@@H]1C=C[C@H]21.
What is the InChIKey of (1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one?
The InChIKey is PPCFXEYEEFTYTI-YUSALJHKSA-N. The full InChI is InChI=1S/C13H11NO/c15-13-10-4-2-1-3-8(10)11-7-14(13)12-6-5-9(11)12/h1-6,9,11-12H,7H2/t9-,11-,12-/m1/s1.
What are the key properties of (1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one?
(1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one has a molecular weight of 197.24 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,13R)-9-azatetracyclo[7.4.1.02,7.010,13]tetradeca-2,4,6,11-tetraen-8-one is sourced from PubChem (CID 101429242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).