(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

C26H21ClN4O3 — CID 136748715

About (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

(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 (PubChem CID 136748715) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 136748715
• Molecular Formula: C26H21ClN4O3
• Molecular Weight: 472.93 g/mol
• Exact Mass: 472.13
• IUPAC Name: (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
• SMILES: COc1ccccc1[C@H]1C2=C(Nc3ncnn31)c1cc(Cl)ccc1O[C@@H]2c1ccccc1OC
• InChI: InChI=1S/C26H21ClN4O3/c1-32-19-9-5-3-7-16(19)24-22-23(30-26-28-14-29-31(24)26)18-13-15(27)11-12-21(18)34-25(22)17-8-4-6-10-20(17)33-2/h3-14,24-25H,1-2H3,(H,28,29,30)/t24-,25+/m0/s1
• InChIKey: OIODIVAEPSRRCX-LOSJGSFVSA-N
• XLogP: 5.51
• TPSA: 70.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.93
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccccc1[C@H]1C2=C(Nc3ncnn31)c1cc(Cl)ccc1O[C@@H]2c1ccccc1OC.

What is the InChIKey of (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?

The InChIKey is OIODIVAEPSRRCX-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H21ClN4O3/c1-32-19-9-5-3-7-16(19)24-22-23(30-26-28-14-29-31(24)26)18-13-15(27)11-12-21(18)34-25(22)17-8-4-6-10-20(17)33-2/h3-14,24-25H,1-2H3,(H,28,29,30)/t24-,25+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 472.93 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 136748715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).