(14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione

C30H43FN4O4 — CID 58651020

About (14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione

(14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione (PubChem CID 58651020) has the molecular formula C30H43FN4O4 and a molecular weight of 542.70 g/mol. Its IUPAC name is (14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione.

Molecular Properties

• Compound Name: (14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
• PubChem CID: 58651020
• Molecular Formula: C30H43FN4O4
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.33
• IUPAC Name: (14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
• SMILES: CCCN1CCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CNCc2cncc(CC)c2)NC(=O)CCCC1=O
• InChI: InChI=1S/C30H43FN4O4/c1-3-10-35-11-5-6-12-39-26-15-23(14-25(31)17-26)16-27(34-29(37)8-7-9-30(35)38)28(36)21-33-20-24-13-22(4-2)18-32-19-24/h13-15,17-19,27-28,33,36H,3-12,16,20-21H2,1-2H3,(H,34,37)/t27-,28+/m0/s1
• InChIKey: IKRWKCRPADQUNJ-WUFINQPMSA-N
• XLogP: 3.54
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?

The IUPAC name of (14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione (CID 58651020) is (14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione.

What is the SMILES notation for (14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?

The canonical SMILES for (14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione is CCCN1CCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CNCc2cncc(CC)c2)NC(=O)CCCC1=O.

What is the InChIKey of (14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?

The InChIKey is IKRWKCRPADQUNJ-WUFINQPMSA-N. The full InChI is InChI=1S/C30H43FN4O4/c1-3-10-35-11-5-6-12-39-26-15-23(14-25(31)17-26)16-27(34-29(37)8-7-9-30(35)38)28(36)21-33-20-24-13-22(4-2)18-32-19-24/h13-15,17-19,27-28,33,36H,3-12,16,20-21H2,1-2H3,(H,34,37)/t27-,28+/m0/s1.

What are the key properties of (14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?

(14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione has a molecular weight of 542.70 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione is sourced from PubChem (CID 58651020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).