(19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one

C33H34ClF3N8O3 — CID 177330505

About (19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one

(19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one (PubChem CID 177330505) has the molecular formula C33H34ClF3N8O3 and a molecular weight of 683.14 g/mol. Its IUPAC name is (19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one.

Molecular Properties

• Compound Name: (19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
• PubChem CID: 177330505
• Molecular Formula: C33H34ClF3N8O3
• Molecular Weight: 683.14 g/mol
• Exact Mass: 682.24
• IUPAC Name: (19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
• SMILES: O=C1N[C@]2(CF)CCN(C2)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc23)-c2c(c(Cl)cc3[nH]ncc23)C2CC2CCO1
• InChI: InChI=1S/C33H34ClF3N8O3/c34-22-9-23-20(12-39-43-23)25-24(22)19-8-17(19)2-7-47-31(46)42-32(14-35)4-6-44(15-32)29-21-11-38-28(25)26(37)27(21)40-30(41-29)48-16-33-3-1-5-45(33)13-18(36)10-33/h9,11-12,17-19H,1-8,10,13-16H2,(H,39,43)(H,42,46)/t17?,18-,19?,32+,33+/m1/s1
• InChIKey: MWNIZHIQBXEYDV-BMVQNULQSA-N
• XLogP: 5.47
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.14
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one?

The IUPAC name of (19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one (CID 177330505) is (19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one.

What is the SMILES notation for (19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one?

The canonical SMILES for (19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one is O=C1N[C@]2(CF)CCN(C2)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc23)-c2c(c(Cl)cc3[nH]ncc23)C2CC2CCO1.

What is the InChIKey of (19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one?

The InChIKey is MWNIZHIQBXEYDV-BMVQNULQSA-N. The full InChI is InChI=1S/C33H34ClF3N8O3/c34-22-9-23-20(12-39-43-23)25-24(22)19-8-17(19)2-7-47-31(46)42-32(14-35)4-6-44(15-32)29-21-11-38-28(25)26(37)27(21)40-30(41-29)48-16-33-3-1-5-45(33)13-18(36)10-33/h9,11-12,17-19H,1-8,10,13-16H2,(H,39,43)(H,42,46)/t17?,18-,19?,32+,33+/m1/s1.

What are the key properties of (19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one?

(19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one has a molecular weight of 683.14 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one is sourced from PubChem (CID 177330505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).