(1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one

C15H13NO — CID 10846733

IUPAC(1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one
SMILESO=C1N[C@H]2C=C[C@@H]1[C@@H]1C=C[C@H]2c2ccccc21
InChIInChI=1S/C15H13NO/c17-15-13-7-8-14(16-15)12-6-5-11(13)9-3-1-2-4-10(9)12/h1-8,11-14H,(H,16,17)/t11-,12+,13-,14+/m1/s1
InChIKeyUJUZILYWRQTHMG-RQJABVFESA-N
MW223.28 g/mol
LogP2.11
Rot. Bonds

About (1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one

(1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one (PubChem CID 10846733) has the molecular formula C15H13NO and a molecular weight of 223.28 g/mol. Its IUPAC name is (1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one.

Molecular Properties

Compound Name(1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one
PubChem CID10846733
Molecular FormulaC15H13NO
Molecular Weight223.28 g/mol
Exact Mass223.10
IUPAC Name(1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one
SMILESO=C1N[C@H]2C=C[C@@H]1[C@@H]1C=C[C@H]2c2ccccc21
InChIInChI=1S/C15H13NO/c17-15-13-7-8-14(16-15)12-6-5-11(13)9-3-1-2-4-10(9)12/h1-8,11-14H,(H,16,17)/t11-,12+,13-,14+/m1/s1
InChIKeyUJUZILYWRQTHMG-RQJABVFESA-N
XLogP2.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,5R,6S)-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione
CID 6947146
11-hydroxy-10-azatricyclo[6.3.2.02,7]trideca-2,4,6,12-tetraen-9-one
CID 121002695
(1R,4R,7R,8R)-5-azatricyclo[5.3.2.04,8]dodeca-2,9,11-trien-6-one
CID 124916328
(4aR)-9,9a-dihydro-4aH-carbazole
CID 90146984
(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one
CID 124539739
(1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione
CID 98163918
methyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate
CID 71073288
(1S,8R,9R,11S)-tetracyclo[6.3.2.02,7.09,11]trideca-2,4,6,12-tetraene-10-carbaldehyde
CID 11830355
(2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one
CID 139094638
(1R,2S,7S,8S)-7-fluoro-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione
CID 101425380
11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene
CID 58427899
trimethyl-[(1S,8R)-11-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]stannane
CID 71544932

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one?
The IUPAC name of (1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one (CID 10846733) is (1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one.
What is the SMILES notation for (1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one?
The canonical SMILES for (1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one is O=C1N[C@H]2C=C[C@@H]1[C@@H]1C=C[C@H]2c2ccccc21.
What is the InChIKey of (1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one?
The InChIKey is UJUZILYWRQTHMG-RQJABVFESA-N. The full InChI is InChI=1S/C15H13NO/c17-15-13-7-8-14(16-15)12-6-5-11(13)9-3-1-2-4-10(9)12/h1-8,11-14H,(H,16,17)/t11-,12+,13-,14+/m1/s1.
What are the key properties of (1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one?
(1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one has a molecular weight of 223.28 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,12R)-10-azatetracyclo[6.4.2.29,12.02,7]hexadeca-2,4,6,13,15-pentaen-11-one is sourced from PubChem (CID 10846733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).