(2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C28H17FN4O — CID 40816943

About (2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

(2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 40816943) has the molecular formula C28H17FN4O and a molecular weight of 444.47 g/mol. Its IUPAC name is (2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

• Compound Name: (2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
• PubChem CID: 40816943
• Molecular Formula: C28H17FN4O
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.14
• IUPAC Name: (2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
• SMILES: Fc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)cc1
• InChI: InChI=1S/C28H17FN4O/c29-20-13-10-19(11-14-20)26-31-27-24-23(18-7-2-1-3-8-18)22-15-12-17-6-4-5-9-21(17)25(22)34-28(24)30-16-33(27)32-26/h1-16,23H/t23-/m0/s1
• InChIKey: CJLUCNHEDQSJNW-QHCPKHFHSA-N
• XLogP: 6.37
• TPSA: 52.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The IUPAC name of (2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 40816943) is (2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

What is the SMILES notation for (2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The canonical SMILES for (2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is Fc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)cc1.

What is the InChIKey of (2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The InChIKey is CJLUCNHEDQSJNW-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H17FN4O/c29-20-13-10-19(11-14-20)26-31-27-24-23(18-7-2-1-3-8-18)22-15-12-17-6-4-5-9-21(17)25(22)34-28(24)30-16-33(27)32-26/h1-16,23H/t23-/m0/s1.

What are the key properties of (2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

(2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 444.47 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(4-fluorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 40816943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).