12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione

C28H35FN4O4 — CID 22272348

About 12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione

12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione (PubChem CID 22272348) has the molecular formula C28H35FN4O4 and a molecular weight of 510.61 g/mol. Its IUPAC name is 12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione.

Molecular Properties

• Compound Name: 12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
• PubChem CID: 22272348
• Molecular Formula: C28H35FN4O4
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.26
• IUPAC Name: 12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
• SMILES: C#CCC1NC(=O)CCCCOc2cc(F)cc(c2)CC(C(O)CNCc2cncc(CC)c2)NC1=O
• InChI: InChI=1S/C28H35FN4O4/c1-3-7-24-28(36)33-25(26(34)18-31-17-21-10-19(4-2)15-30-16-21)13-20-11-22(29)14-23(12-20)37-9-6-5-8-27(35)32-24/h1,10-12,14-16,24-26,31,34H,4-9,13,17-18H2,2H3,(H,32,35)(H,33,36)
• InChIKey: YGSTZMOZVKGWIC-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 112.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione?

The IUPAC name of 12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione (CID 22272348) is 12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione.

What is the SMILES notation for 12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione?

The canonical SMILES for 12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione is C#CCC1NC(=O)CCCCOc2cc(F)cc(c2)CC(C(O)CNCc2cncc(CC)c2)NC1=O.

What is the InChIKey of 12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione?

The InChIKey is YGSTZMOZVKGWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O4/c1-3-7-24-28(36)33-25(26(34)18-31-17-21-10-19(4-2)15-30-16-21)13-20-11-22(29)14-23(12-20)37-9-6-5-8-27(35)32-24/h1,10-12,14-16,24-26,31,34H,4-9,13,17-18H2,2H3,(H,32,35)(H,33,36).

What are the key properties of 12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione?

12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione has a molecular weight of 510.61 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione is sourced from PubChem (CID 22272348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).