1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one

C21H14N2O — CID 118390470

IUPAC1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one
SMILESO=c1n2c3c(ccc4c3n1Cc1ccccc1-4)-c1ccccc1C2
InChIInChI=1S/C21H14N2O/c24-21-22-11-13-5-1-3-7-15(13)17-9-10-18-16-8-4-2-6-14(16)12-23(21)20(18)19(17)22/h1-10H,11-12H2
InChIKeyBRCIAJJBHUUQAJ-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.86
Rot. Bonds

About 1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one

1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one (PubChem CID 118390470) has the molecular formula C21H14N2O and a molecular weight of 310.36 g/mol. Its IUPAC name is 1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one.

Molecular Properties

Compound Name1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one
PubChem CID118390470
Molecular FormulaC21H14N2O
Molecular Weight310.36 g/mol
Exact Mass310.11
IUPAC Name1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one
SMILESO=c1n2c3c(ccc4c3n1Cc1ccccc1-4)-c1ccccc1C2
InChIInChI=1S/C21H14N2O/c24-21-22-11-13-5-1-3-7-15(13)17-9-10-18-16-8-4-2-6-14(16)12-23(21)20(18)19(17)22/h1-10H,11-12H2
InChIKeyBRCIAJJBHUUQAJ-UHFFFAOYSA-N
XLogP3.86
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one with MolForge

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Related Compounds

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CID 71524635
N-benzyl-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide
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(10R)-10-(dipropylamino)-3-propyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 127047229
5-Dipropylamino-1-methyl-5,6-dihydro-1H,4H-imidazo[4,5,1-ij]quinolin-2-one
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1-Ethyl-3-((2R,6S,9aR)-6-phenyl-octahydro-quinolizin-2-yl)-1,3-dihydro-benzoimidazol-2-one
CID 10407144
1-Ethyl-3-((2S,6S,9aR)-6-phenyl-octahydro-quinolizin-2-yl)-1,3-dihydro-benzoimidazol-2-one
CID 44297697
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CID 134155910
1-[1-(2,6-Dimethylphenyl)piperidin-4-yl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one
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1-[1-(2,6-Dimethylphenyl)piperidin-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
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1-[(2,6-Dimethylphenyl)methyl]-3-[1-(2,6-dimethylphenyl)piperidin-4-yl]benzimidazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one?
The IUPAC name of 1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one (CID 118390470) is 1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one.
What is the SMILES notation for 1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one?
The canonical SMILES for 1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one is O=c1n2c3c(ccc4c3n1Cc1ccccc1-4)-c1ccccc1C2.
What is the InChIKey of 1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one?
The InChIKey is BRCIAJJBHUUQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O/c24-21-22-11-13-5-1-3-7-15(13)17-9-10-18-16-8-4-2-6-14(16)12-23(21)20(18)19(17)22/h1-10H,11-12H2.
What are the key properties of 1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one?
1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one has a molecular weight of 310.36 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,20-diazahexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-3,5,7,9(22),10,12(21),13,15,17-nonaen-23-one is sourced from PubChem (CID 118390470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).