(1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione

C20H20N2O2 — CID 146158479

IUPAC(1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione
SMILESCC1C(=O)[C@@]23C[C@@]14C=CCN1CC[C@@]2(c2ccccc2NC3=O)C14
InChIInChI=1S/C20H20N2O2/c1-12-15(23)20-11-18(12)7-4-9-22-10-8-19(20,16(18)22)13-5-2-3-6-14(13)21-17(20)24/h2-7,12,16H,8-11H2,1H3,(H,21,24)/t12?,16?,18-,19+,20+/m0/s1
InChIKeyRVVXEECWQBKQNP-MIRBNXJYSA-N
MW320.39 g/mol
LogP2.12
Rot. Bonds

About (1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione

(1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione (PubChem CID 146158479) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione.

Molecular Properties

Compound Name(1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione
PubChem CID146158479
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione
SMILESCC1C(=O)[C@@]23C[C@@]14C=CCN1CC[C@@]2(c2ccccc2NC3=O)C14
InChIInChI=1S/C20H20N2O2/c1-12-15(23)20-11-18(12)7-4-9-22-10-8-19(20,16(18)22)13-5-2-3-6-14(13)21-17(20)24/h2-7,12,16H,8-11H2,1H3,(H,21,24)/t12?,16?,18-,19+,20+/m0/s1
InChIKeyRVVXEECWQBKQNP-MIRBNXJYSA-N
XLogP2.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione with MolForge

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Related Compounds

(1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene
CID 22216588
methyl (1R,10R,12R,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
CID 162417543
2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylic acid
CID 162918222
(1S,10S,12R,19S)-12-ethenyl-4-hydroxy-10-(2-hydroxyacetyl)-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one
CID 163074039
methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
CID 163175495
[(1R,9R,10R,12R,19S,20R)-8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl]methyl acetate
CID 101287829
(8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate
CID 607874
1'-(oxetan-3-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 141437837
dimethyl (1S,9R,16R,17R,18R,21R)-17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-2,18-dicarboxylate
CID 11973141
1'-ethyl-2',2'-dimethylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 15453222
2'-methylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 59069770
(2S,6S)-2,3-dimethylspiro[1,3-oxazinane-6,3'-1H-indole]-2'-one
CID 162959161

Frequently Asked Questions

What is the IUPAC name of (1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione?
The IUPAC name of (1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione (CID 146158479) is (1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione.
What is the SMILES notation for (1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione?
The canonical SMILES for (1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione is CC1C(=O)[C@@]23C[C@@]14C=CCN1CC[C@@]2(c2ccccc2NC3=O)C14.
What is the InChIKey of (1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione?
The InChIKey is RVVXEECWQBKQNP-MIRBNXJYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-12-15(23)20-11-18(12)7-4-9-22-10-8-19(20,16(18)22)13-5-2-3-6-14(13)21-17(20)24/h2-7,12,16H,8-11H2,1H3,(H,21,24)/t12?,16?,18-,19+,20+/m0/s1.
What are the key properties of (1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione?
(1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione has a molecular weight of 320.39 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione is sourced from PubChem (CID 146158479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).