(8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one

C32H35ClF2N6O3 — CID 178018042

About (8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one

(8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one (PubChem CID 178018042) has the molecular formula C32H35ClF2N6O3 and a molecular weight of 625.12 g/mol. Its IUPAC name is (8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one.

Molecular Properties

• Compound Name: (8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one
• PubChem CID: 178018042
• Molecular Formula: C32H35ClF2N6O3
• Molecular Weight: 625.12 g/mol
• Exact Mass: 624.24
• IUPAC Name: (8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one
• SMILES: C[C@@]12CCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cccc(Cl)c1[C@@H]1C[C@@H]1CCOC(=O)N2
• InChI: InChI=1S/C32H35ClF2N6O3/c1-31-8-10-40(16-31)28-22-14-36-26(20-4-2-5-23(33)24(20)21-12-18(21)6-11-43-30(42)39-31)25(35)27(22)37-29(38-28)44-17-32-7-3-9-41(32)15-19(34)13-32/h2,4-5,14,18-19,21H,3,6-13,15-17H2,1H3,(H,39,42)/t18-,19+,21+,31+,32-/m0/s1
• InChIKey: HOMXDLJFHJCAKS-LGZMAMJBSA-N
• XLogP: 5.64
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.12
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one?

The IUPAC name of (8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one (CID 178018042) is (8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one.

What is the SMILES notation for (8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one?

The canonical SMILES for (8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one is C[C@@]12CCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cccc(Cl)c1[C@@H]1C[C@@H]1CCOC(=O)N2.

What is the InChIKey of (8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one?

The InChIKey is HOMXDLJFHJCAKS-LGZMAMJBSA-N. The full InChI is InChI=1S/C32H35ClF2N6O3/c1-31-8-10-40(16-31)28-22-14-36-26(20-4-2-5-23(33)24(20)21-12-18(21)6-11-43-30(42)39-31)25(35)27(22)37-29(38-28)44-17-32-7-3-9-41(32)15-19(34)13-32/h2,4-5,14,18-19,21H,3,6-13,15-17H2,1H3,(H,39,42)/t18-,19+,21+,31+,32-/m0/s1.

What are the key properties of (8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one?

(8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one has a molecular weight of 625.12 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one is sourced from PubChem (CID 178018042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).