(1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one

C20H20N2O — CID 11098751

IUPAC(1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one
SMILESO=C1CN2CCc3ccccc3[C@@H]2[C@H]2c3ccccc3CCN12
InChIInChI=1S/C20H20N2O/c23-18-13-21-11-9-14-5-1-3-7-16(14)19(21)20-17-8-4-2-6-15(17)10-12-22(18)20/h1-8,19-20H,9-13H2/t19-,20-/m1/s1
InChIKeyJPCUKGGHXPUMIE-WOJBJXKFSA-N
MW304.39 g/mol
LogP2.73
Rot. Bonds

About (1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one

(1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one (PubChem CID 11098751) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one.

Molecular Properties

Compound Name(1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one
PubChem CID11098751
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one
SMILESO=C1CN2CCc3ccccc3[C@@H]2[C@H]2c3ccccc3CCN12
InChIInChI=1S/C20H20N2O/c23-18-13-21-11-9-14-5-1-3-7-16(14)19(21)20-17-8-4-2-6-15(17)10-12-22(18)20/h1-8,19-20H,9-13H2/t19-,20-/m1/s1
InChIKeyJPCUKGGHXPUMIE-WOJBJXKFSA-N
XLogP2.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one with MolForge

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Related Compounds

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(1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 45093566
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CID 51659728
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CID 46855998
(11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one?
The IUPAC name of (1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one (CID 11098751) is (1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one.
What is the SMILES notation for (1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one?
The canonical SMILES for (1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one is O=C1CN2CCc3ccccc3[C@@H]2[C@H]2c3ccccc3CCN12.
What is the InChIKey of (1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one?
The InChIKey is JPCUKGGHXPUMIE-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H20N2O/c23-18-13-21-11-9-14-5-1-3-7-16(14)19(21)20-17-8-4-2-6-15(17)10-12-22(18)20/h1-8,19-20H,9-13H2/t19-,20-/m1/s1.
What are the key properties of (1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one?
(1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one has a molecular weight of 304.39 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one is sourced from PubChem (CID 11098751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).