(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

C24H17ClN4O — CID 136742640

IUPAC(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
SMILESClc1ccc2c(c1)C1=C([C@@H](c3ccccc3)O2)[C@@H](c2ccccc2)n2ncnc2N1
InChIInChI=1S/C24H17ClN4O/c25-17-11-12-19-18(13-17)21-20(23(30-19)16-9-5-2-6-10-16)22(15-7-3-1-4-8-15)29-24(28-21)26-14-27-29/h1-14,22-23H,(H,26,27,28)/t22-,23-/m1/s1
InChIKeyFSAOZVHTZNUKHR-DHIUTWEWSA-N
MW412.88 g/mol
LogP5.49
Rot. Bonds2

About (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

(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 (PubChem CID 136742640) has the molecular formula C24H17ClN4O and a molecular weight of 412.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136742640
Molecular FormulaC24H17ClN4O
Molecular Weight412.88 g/mol
Exact Mass412.11
IUPAC Name(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
SMILESClc1ccc2c(c1)C1=C([C@@H](c3ccccc3)O2)[C@@H](c2ccccc2)n2ncnc2N1
InChIInChI=1S/C24H17ClN4O/c25-17-11-12-19-18(13-17)21-20(23(30-19)16-9-5-2-6-10-16)22(15-7-3-1-4-8-15)29-24(28-21)26-14-27-29/h1-14,22-23H,(H,26,27,28)/t22-,23-/m1/s1
InChIKeyFSAOZVHTZNUKHR-DHIUTWEWSA-N
XLogP5.49
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(9S,11S)-11-(4-bromophenyl)-4-chloro-9-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 136674263
(9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136748708
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
(9R,11S)-9-(4-chlorophenyl)-4-methyl-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 136667916
4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline
CID 137077609
(9R,11R)-4-chloro-9,11-bis(4-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 136749090
(9S,11R)-9-(4-bromophenyl)-4-chloro-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136674252
(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
(9R,11R)-9-(4-bromophenyl)-4-chloro-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136674250
(9S,11S)-9-(4-bromophenyl)-4-chloro-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136674253
4-chloro-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3441792

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Clc1ccc2c(c1)C1=C([C@@H](c3ccccc3)O2)[C@@H](c2ccccc2)n2ncnc2N1.
What is the InChIKey of (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?
The InChIKey is FSAOZVHTZNUKHR-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H17ClN4O/c25-17-11-12-19-18(13-17)21-20(23(30-19)16-9-5-2-6-10-16)22(15-7-3-1-4-8-15)29-24(28-21)26-14-27-29/h1-14,22-23H,(H,26,27,28)/t22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 412.88 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136742640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).