(9S,11R)-9-(4-bromophenyl)-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

C24H17BrN4O — CID 135905787

IUPAC(9S,11R)-9-(4-bromophenyl)-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
SMILESBrc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)n2ncnc2N3)cc1
InChIInChI=1S/C24H17BrN4O/c25-17-12-10-16(11-13-17)23-20-21(18-8-4-5-9-19(18)30-23)28-24-26-14-27-29(24)22(20)15-6-2-1-3-7-15/h1-14,22-23H,(H,26,27,28)/t22-,23+/m1/s1
InChIKeyHFCWVXWVLFCWKC-PKTZIBPZSA-N
MW457.33 g/mol
LogP5.60
Rot. Bonds2

About (9S,11R)-9-(4-bromophenyl)-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

(9S,11R)-9-(4-bromophenyl)-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 (PubChem CID 135905787) has the molecular formula C24H17BrN4O and a molecular weight of 457.33 g/mol. Its IUPAC name is (9S,11R)-9-(4-bromophenyl)-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.

Molecular Properties

Compound Name(9S,11R)-9-(4-bromophenyl)-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
PubChem CID135905787
Molecular FormulaC24H17BrN4O
Molecular Weight457.33 g/mol
Exact Mass456.06
IUPAC Name(9S,11R)-9-(4-bromophenyl)-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
SMILESBrc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)n2ncnc2N3)cc1
InChIInChI=1S/C24H17BrN4O/c25-17-12-10-16(11-13-17)23-20-21(18-8-4-5-9-19(18)30-23)28-24-26-14-27-29(24)22(20)15-6-2-1-3-7-15/h1-14,22-23H,(H,26,27,28)/t22-,23+/m1/s1
InChIKeyHFCWVXWVLFCWKC-PKTZIBPZSA-N
XLogP5.60
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S,11R)-9-(4-bromophenyl)-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 with MolForge

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Related Compounds

(9R,11R)-9-(4-bromophenyl)-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 135905788
(9R,11R)-11-(4-bromophenyl)-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 1267415
9-(4-bromophenyl)-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 4674022
11-(4-bromophenyl)-9-(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 3828966
(9R,11S)-9-(4-bromophenyl)-11-(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 136667576
11-(4-bromophenyl)-9-(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 5160877
9-(4-bromophenyl)-11-(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 5210963
(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)-9,11-bis(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 135749712
(9R,11S)-9,11-bis(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 135749713
(9S,11S)-9-(3-bromophenyl)-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 136865833
(9R,11S)-11-(4-bromophenyl)-9-(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 136688913

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-9-(4-bromophenyl)-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?
The IUPAC name of (9S,11R)-9-(4-bromophenyl)-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 135905787) is (9S,11R)-9-(4-bromophenyl)-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.
What is the SMILES notation for (9S,11R)-9-(4-bromophenyl)-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?
The canonical SMILES for (9S,11R)-9-(4-bromophenyl)-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 is Brc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)n2ncnc2N3)cc1.
What is the InChIKey of (9S,11R)-9-(4-bromophenyl)-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?
The InChIKey is HFCWVXWVLFCWKC-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H17BrN4O/c25-17-12-10-16(11-13-17)23-20-21(18-8-4-5-9-19(18)30-23)28-24-26-14-27-29(24)22(20)15-6-2-1-3-7-15/h1-14,22-23H,(H,26,27,28)/t22-,23+/m1/s1.
What are the key properties of (9S,11R)-9-(4-bromophenyl)-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?
(9S,11R)-9-(4-bromophenyl)-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 has a molecular weight of 457.33 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R)-9-(4-bromophenyl)-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 is sourced from PubChem (CID 135905787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).