(1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one

C20H22N2O — CID 21144831

IUPAC(1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one
SMILESO=C1[C@H]2C[C@H]3CN4CCC[C@@]15CC[C@@]21Nc2ccccc2[C@@]31[C@@H]45
InChIInChI=1S/C20H22N2O/c23-16-14-10-12-11-22-9-3-6-18(16)7-8-19(14)20(12,17(18)22)13-4-1-2-5-15(13)21-19/h1-2,4-5,12,14,17,21H,3,6-11H2/t12-,14+,17-,18+,19+,20+/m0/s1
InChIKeyFCUQDQSTYUOVJJ-KJWGDXGPSA-N
MW306.41 g/mol
LogP2.57
Rot. Bonds

About (1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one

(1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one (PubChem CID 21144831) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is (1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one.

Molecular Properties

Compound Name(1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one
PubChem CID21144831
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name(1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one
SMILESO=C1[C@H]2C[C@H]3CN4CCC[C@@]15CC[C@@]21Nc2ccccc2[C@@]31[C@@H]45
InChIInChI=1S/C20H22N2O/c23-16-14-10-12-11-22-9-3-6-18(16)7-8-19(14)20(12,17(18)22)13-4-1-2-5-15(13)21-19/h1-2,4-5,12,14,17,21H,3,6-11H2/t12-,14+,17-,18+,19+,20+/m0/s1
InChIKeyFCUQDQSTYUOVJJ-KJWGDXGPSA-N
XLogP2.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one with MolForge

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Related Compounds

(1R,4R,12R,13S,16R,18R)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-triene
CID 20843379
(1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 101140179
methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 137325361
methyl (1R,9S,16R,18S,21R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 162941339
18-(1-methoxyethenyl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 163098338
methyl (1S,2R,4S,9R,17R,18R,22R)-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10,12,14-triene-18-carboxylate
CID 101306780
methyl 11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 5150009
(1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile
CID 134956465
(1S,10R,12R)-8-azatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one
CID 138973755
methyl (1R,9S,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722865
methyl (9S,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 139291817
methyl (1R,9S,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722867

Frequently Asked Questions

What is the IUPAC name of (1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one?
The IUPAC name of (1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one (CID 21144831) is (1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one.
What is the SMILES notation for (1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one?
The canonical SMILES for (1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one is O=C1[C@H]2C[C@H]3CN4CCC[C@@]15CC[C@@]21Nc2ccccc2[C@@]31[C@@H]45.
What is the InChIKey of (1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one?
The InChIKey is FCUQDQSTYUOVJJ-KJWGDXGPSA-N. The full InChI is InChI=1S/C20H22N2O/c23-16-14-10-12-11-22-9-3-6-18(16)7-8-19(14)20(12,17(18)22)13-4-1-2-5-15(13)21-19/h1-2,4-5,12,14,17,21H,3,6-11H2/t12-,14+,17-,18+,19+,20+/m0/s1.
What are the key properties of (1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one?
(1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one has a molecular weight of 306.41 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,12R,13R,16R,18S)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-19-one is sourced from PubChem (CID 21144831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).