4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol

C33H29ClF2N6O2 — CID 167294067

About 4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol

4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol (PubChem CID 167294067) has the molecular formula C33H29ClF2N6O2 and a molecular weight of 615.08 g/mol. Its IUPAC name is 4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol.

Molecular Properties

• Compound Name: 4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol
• PubChem CID: 167294067
• Molecular Formula: C33H29ClF2N6O2
• Molecular Weight: 615.08 g/mol
• Exact Mass: 614.20
• IUPAC Name: 4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol
• SMILES: Oc1cc2c3c(c(F)ccc3c1)C#Cc1c-2nc(Cl)c2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
• InChI: InChI=1S/C33H29ClF2N6O2/c34-30-27-29(23-6-5-22-25(36)7-2-17-10-21(43)11-24(26(17)22)28(23)38-30)39-32(40-31(27)41-14-19-3-4-20(15-41)37-19)44-16-33-8-1-9-42(33)13-18(35)12-33/h2,7,10-11,18-20,37,43H,1,3-4,8-9,12-16H2/t18-,19?,20?,33+/m1/s1
• InChIKey: JSMFDKMBFFCRHQ-QJCKNRJESA-N
• XLogP: 4.95
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.08
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol?

The IUPAC name of 4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol (CID 167294067) is 4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol.

What is the SMILES notation for 4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol?

The canonical SMILES for 4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol is Oc1cc2c3c(c(F)ccc3c1)C#Cc1c-2nc(Cl)c2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12.

What is the InChIKey of 4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol?

The InChIKey is JSMFDKMBFFCRHQ-QJCKNRJESA-N. The full InChI is InChI=1S/C33H29ClF2N6O2/c34-30-27-29(23-6-5-22-25(36)7-2-17-10-21(43)11-24(26(17)22)28(23)38-30)39-32(40-31(27)41-14-19-3-4-20(15-41)37-19)44-16-33-8-1-9-42(33)13-18(35)12-33/h2,7,10-11,18-20,37,43H,1,3-4,8-9,12-16H2/t18-,19?,20?,33+/m1/s1.

What are the key properties of 4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol?

4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol has a molecular weight of 615.08 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol is sourced from PubChem (CID 167294067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).