4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

C36H21N3O — CID 164788763

About 4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (PubChem CID 164788763) has the molecular formula C36H21N3O and a molecular weight of 532.71 g/mol. Its IUPAC name is 4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

Molecular Properties

• Compound Name: 4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
• PubChem CID: 164788763
• Molecular Formula: C36H21N3O
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.30
• IUPAC Name: 4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c5c([2H])c([2H])c([2H])c([2H])c5c43)nc3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C36H21N3O/c1-2-12-22(13-3-1)33-25-16-6-9-19-28(25)37-36(38-33)39-29-20-10-7-17-26(29)31-32-27-18-8-11-21-30(27)40-35(32)24-15-5-4-14-23(24)34(31)39/h1-21H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D
• InChIKey: BTTAQDYIKMBVNE-DWNMPCLQSA-N
• XLogP: 9.45
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The IUPAC name of 4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (CID 164788763) is 4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

What is the SMILES notation for 4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The canonical SMILES for 4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is [2H]c1c([2H])c([2H])c(-c2nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c5c([2H])c([2H])c([2H])c([2H])c5c43)nc3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The InChIKey is BTTAQDYIKMBVNE-DWNMPCLQSA-N. The full InChI is InChI=1S/C36H21N3O/c1-2-12-22(13-3-1)33-25-16-6-9-19-28(25)37-36(38-33)39-29-20-10-7-17-26(29)31-32-27-18-8-11-21-30(27)40-35(32)24-15-5-4-14-23(24)34(31)39/h1-21H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D.

What are the key properties of 4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene has a molecular weight of 532.71 g/mol, XLogP of 9.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7,12,13,14,15,20,21,22,23-dodecadeuterio-18-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 164788763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).