(25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one

C33H40F3N7O2 — CID 170957383

About (25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one

(25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one (PubChem CID 170957383) has the molecular formula C33H40F3N7O2 and a molecular weight of 623.72 g/mol. Its IUPAC name is (25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one.

Molecular Properties

• Compound Name: (25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one
• PubChem CID: 170957383
• Molecular Formula: C33H40F3N7O2
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.32
• IUPAC Name: (25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one
• SMILES: Nc1cc2c(cc1F)CCCCC(=O)NCC[C@H]1CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13
• InChI: InChI=1S/C33H40F3N7O2/c34-22-15-33(9-4-12-43(33)18-22)19-45-32-40-30-24-16-39-29(28(30)36)23-14-26(37)25(35)13-21(23)6-1-2-7-27(44)38-10-8-20-5-3-11-42(17-20)31(24)41-32/h13-14,16,20,22H,1-12,15,17-19,37H2,(H,38,44)/t20-,22-,33+/m1/s1
• InChIKey: XSSQLKDZXLTGMD-DLDYESNYSA-N
• XLogP: 4.96
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one?

The IUPAC name of (25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one (CID 170957383) is (25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one.

What is the SMILES notation for (25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one?

The canonical SMILES for (25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one is Nc1cc2c(cc1F)CCCCC(=O)NCC[C@H]1CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13.

What is the InChIKey of (25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one?

The InChIKey is XSSQLKDZXLTGMD-DLDYESNYSA-N. The full InChI is InChI=1S/C33H40F3N7O2/c34-22-15-33(9-4-12-43(33)18-22)19-45-32-40-30-24-16-39-29(28(30)36)23-14-26(37)25(35)13-21(23)6-1-2-7-27(44)38-10-8-20-5-3-11-42(17-20)31(24)41-32/h13-14,16,20,22H,1-12,15,17-19,37H2,(H,38,44)/t20-,22-,33+/m1/s1.

What are the key properties of (25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one?

(25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one has a molecular weight of 623.72 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one is sourced from PubChem (CID 170957383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).