18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one

C34H38ClF2N7O3 — CID 170957224

About 18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one

18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one (PubChem CID 170957224) has the molecular formula C34H38ClF2N7O3 and a molecular weight of 666.17 g/mol. Its IUPAC name is 18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one.

Molecular Properties

• Compound Name: 18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one
• PubChem CID: 170957224
• Molecular Formula: C34H38ClF2N7O3
• Molecular Weight: 666.17 g/mol
• Exact Mass: 665.27
• IUPAC Name: 18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one
• SMILES: O=C1CCCCc2c(Cl)cc3[nH]ncc3c2-c2ccc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N2CCOCC(CN1)C2
• InChI: InChI=1S/C34H38ClF2N7O3/c35-26-12-27-25(15-39-42-27)29-22(26)4-1-2-5-28(45)38-14-20-16-43(10-11-46-18-20)32-24-7-6-23(29)30(37)31(24)40-33(41-32)47-19-34-8-3-9-44(34)17-21(36)13-34/h6-7,12,15,20-21H,1-5,8-11,13-14,16-19H2,(H,38,45)(H,39,42)/t20?,21-,34+/m1/s1
• InChIKey: BHNKFMLLWKSIDV-IFBBYSKTSA-N
• XLogP: 5.22
• TPSA: 108.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.17
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one?

The IUPAC name of 18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one (CID 170957224) is 18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one.

What is the SMILES notation for 18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one?

The canonical SMILES for 18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one is O=C1CCCCc2c(Cl)cc3[nH]ncc3c2-c2ccc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N2CCOCC(CN1)C2.

What is the InChIKey of 18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one?

The InChIKey is BHNKFMLLWKSIDV-IFBBYSKTSA-N. The full InChI is InChI=1S/C34H38ClF2N7O3/c35-26-12-27-25(15-39-42-27)29-22(26)4-1-2-5-28(45)38-14-20-16-43(10-11-46-18-20)32-24-7-6-23(29)30(37)31(24)40-33(41-32)47-19-34-8-3-9-44(34)17-21(36)13-34/h6-7,12,15,20-21H,1-5,8-11,13-14,16-19H2,(H,38,45)(H,39,42)/t20?,21-,34+/m1/s1.

What are the key properties of 18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one?

18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one has a molecular weight of 666.17 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one is sourced from PubChem (CID 170957224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).