(5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

C33H29F2N3O7 — CID 146275675

About (5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

(5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione (PubChem CID 146275675) has the molecular formula C33H29F2N3O7 and a molecular weight of 617.61 g/mol. Its IUPAC name is (5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione.

Molecular Properties

• Compound Name: (5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
• PubChem CID: 146275675
• Molecular Formula: C33H29F2N3O7
• Molecular Weight: 617.61 g/mol
• Exact Mass: 617.20
• IUPAC Name: (5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCc1cc(F)c(N2CCOCC2)c(F)c1)OCO3
• InChI: InChI=1S/C33H29F2N3O7/c1-2-33(41)22-12-26-29-20(14-38(26)31(39)21(22)15-43-32(33)40)18(19-11-27-28(45-16-44-27)13-25(19)36-29)4-3-17-9-23(34)30(24(35)10-17)37-5-7-42-8-6-37/h9-13,41H,2-8,14-16H2,1H3/t33-/m0/s1
• InChIKey: OCXYUVNZYSZQDO-XIFFEERXSA-N
• XLogP: 3.71
• TPSA: 112.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?

The IUPAC name of (5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione (CID 146275675) is (5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione.

What is the SMILES notation for (5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?

The canonical SMILES for (5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCc1cc(F)c(N2CCOCC2)c(F)c1)OCO3.

What is the InChIKey of (5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?

The InChIKey is OCXYUVNZYSZQDO-XIFFEERXSA-N. The full InChI is InChI=1S/C33H29F2N3O7/c1-2-33(41)22-12-26-29-20(14-38(26)31(39)21(22)15-43-32(33)40)18(19-11-27-28(45-16-44-27)13-25(19)36-29)4-3-17-9-23(34)30(24(35)10-17)37-5-7-42-8-6-37/h9-13,41H,2-8,14-16H2,1H3/t33-/m0/s1.

What are the key properties of (5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?

(5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione has a molecular weight of 617.61 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione is sourced from PubChem (CID 146275675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).