(9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C24H14Cl4N4O — CID 136904942

IUPAC(9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESClc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)n2ncnc2N3)c(Cl)c1
InChIInChI=1S/C24H14Cl4N4O/c25-12-5-7-14(17(27)9-12)22-20-21(31-24-29-11-30-32(22)24)16-3-1-2-4-19(16)33-23(20)15-8-6-13(26)10-18(15)28/h1-11,22-23H,(H,29,30,31)/t22-,23+/m1/s1
InChIKeyAXTIBVOOXFCVMB-PKTZIBPZSA-N
MW516.22 g/mol
LogP7.45
Rot. Bonds2

About (9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 136904942) has the molecular formula C24H14Cl4N4O and a molecular weight of 516.22 g/mol. Its IUPAC name is (9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name(9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID136904942
Molecular FormulaC24H14Cl4N4O
Molecular Weight516.22 g/mol
Exact Mass513.99
IUPAC Name(9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESClc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)n2ncnc2N3)c(Cl)c1
InChIInChI=1S/C24H14Cl4N4O/c25-12-5-7-14(17(27)9-12)22-20-21(31-24-29-11-30-32(22)24)16-3-1-2-4-19(16)33-23(20)15-8-6-13(26)10-18(15)28/h1-11,22-23H,(H,29,30,31)/t22-,23+/m1/s1
InChIKeyAXTIBVOOXFCVMB-PKTZIBPZSA-N
XLogP7.45
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.22
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Related Compounds

(9S,11R)-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136905672
11-(4-chlorophenyl)-9-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 4294596
4-[(9R,11S)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline
CID 136918913
9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3864702
4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3121641
(9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136909051
9-(4-bromophenyl)-4-chloro-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 4256575
(9R,11R)-9-(2,4-dichlorophenyl)-4-methoxy-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 137077668
(9S,11R)-4-chloro-9,11-bis(2-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136748715
(9R,11S)-4-chloro-9,11-diphenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136742642
(9R,11R)-4-chloro-9,11-diphenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136742640
(9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136722982

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of (9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136904942) is (9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for (9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for (9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Clc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)n2ncnc2N3)c(Cl)c1.
What is the InChIKey of (9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is AXTIBVOOXFCVMB-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H14Cl4N4O/c25-12-5-7-14(17(27)9-12)22-20-21(31-24-29-11-30-32(22)24)16-3-1-2-4-19(16)33-23(20)15-8-6-13(26)10-18(15)28/h1-11,22-23H,(H,29,30,31)/t22-,23+/m1/s1.
What are the key properties of (9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
(9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 516.22 g/mol, XLogP of 7.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 136904942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).