(11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid

C21H21Cl2N3O2 — CID 69472910

IUPAC(11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid
SMILESO=C(O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccc(Cl)cc3Cl)cc3c1N2CCCN3
InChIInChI=1S/C21H21Cl2N3O2/c22-13-2-3-14(17(23)10-13)12-8-15-16-11-25(21(27)28)7-4-19(16)26-6-1-5-24-18(9-12)20(15)26/h2-3,8-10,16,19,24H,1,4-7,11H2,(H,27,28)/t16-,19-/m0/s1
InChIKeyNMKOGRXZSDMMND-LPHOPBHVSA-N
MW418.32 g/mol
LogP5.13
Rot. Bonds1

About (11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid

(11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid (PubChem CID 69472910) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is (11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid.

Molecular Properties

Compound Name(11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid
PubChem CID69472910
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name(11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid
SMILESO=C(O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccc(Cl)cc3Cl)cc3c1N2CCCN3
InChIInChI=1S/C21H21Cl2N3O2/c22-13-2-3-14(17(23)10-13)12-8-15-16-11-25(21(27)28)7-4-19(16)26-6-1-5-24-18(9-12)20(15)26/h2-3,8-10,16,19,24H,1,4-7,11H2,(H,27,28)/t16-,19-/m0/s1
InChIKeyNMKOGRXZSDMMND-LPHOPBHVSA-N
XLogP5.13
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid with MolForge

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Related Compounds

(11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid
CID 69468778
(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid
CID 69471166
tert-butyl (11S,17S)-3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.7.1.05,18.011,17]octadeca-1(18),2,4-triene-14-carboxylate
CID 21302785
tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541944
tert-butyl (2S,7R)-13-(2,5-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10203935
tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541925
(2S,7R)-13-(2-methoxy-5-propan-2-ylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid
CID 20576967
(2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid
CID 69436723
tert-butyl (10R,15S)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541954
4-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzoic acid
CID 103196554
5-chloro-2-(2,4-dichlorophenyl)benzoic acid
CID 114026411
1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone
CID 22591075

Frequently Asked Questions

What is the IUPAC name of (11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid?
The IUPAC name of (11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid (CID 69472910) is (11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid.
What is the SMILES notation for (11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid?
The canonical SMILES for (11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid is O=C(O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccc(Cl)cc3Cl)cc3c1N2CCCN3.
What is the InChIKey of (11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid?
The InChIKey is NMKOGRXZSDMMND-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c22-13-2-3-14(17(23)10-13)12-8-15-16-11-25(21(27)28)7-4-19(16)26-6-1-5-24-18(9-12)20(15)26/h2-3,8-10,16,19,24H,1,4-7,11H2,(H,27,28)/t16-,19-/m0/s1.
What are the key properties of (11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid?
(11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid has a molecular weight of 418.32 g/mol, XLogP of 5.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-3-(2,4-dichlorophenyl)-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid is sourced from PubChem (CID 69472910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).