(13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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

C32H32ClF3N8O3 — CID 177330289

About (13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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

(13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 177330289) has the molecular formula C32H32ClF3N8O3 and a molecular weight of 669.11 g/mol. Its IUPAC name is (13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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: (13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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: 177330289
• Molecular Formula: C32H32ClF3N8O3
• Molecular Weight: 669.11 g/mol
• Exact Mass: 668.22
• IUPAC Name: (13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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@H]2CN(C[C@H]2F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc23)-c2c(c(Cl)cc3[nH]ncc23)C2C[C@H]2CCO1
• InChI: InChI=1S/C32H32ClF3N8O3/c33-20-7-22-18(10-38-42-22)25-24(20)17-6-15(17)2-5-46-31(45)39-23-13-43(12-21(23)35)29-19-9-37-28(25)26(36)27(19)40-30(41-29)47-14-32-3-1-4-44(32)11-16(34)8-32/h7,9-10,15-17,21,23H,1-6,8,11-14H2,(H,38,42)(H,39,45)/t15-,16-,17?,21-,23+,32+/m1/s1
• InChIKey: FYRURCHQTYBJAI-CLSKKFGJSA-N
• XLogP: 5.08
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.11
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 (13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 177330289) is (13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 (13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 (13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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@H]2CN(C[C@H]2F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc23)-c2c(c(Cl)cc3[nH]ncc23)C2C[C@H]2CCO1.

What is the InChIKey of (13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 FYRURCHQTYBJAI-CLSKKFGJSA-N. The full InChI is InChI=1S/C32H32ClF3N8O3/c33-20-7-22-18(10-38-42-22)25-24(20)17-6-15(17)2-5-46-31(45)39-23-13-43(12-21(23)35)29-19-9-37-28(25)26(36)27(19)40-30(41-29)47-14-32-3-1-4-44(32)11-16(34)8-32/h7,9-10,15-17,21,23H,1-6,8,11-14H2,(H,38,42)(H,39,45)/t15-,16-,17?,21-,23+,32+/m1/s1.

What are the key properties of (13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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?

(13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 669.11 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 177330289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).