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

C30H38FN3O4 — CID 10279778

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

12-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione (PubChem CID 10279778) has the molecular formula C30H38FN3O4 and a molecular weight of 523.65 g/mol. Its IUPAC name is 12-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-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-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
• PubChem CID: 10279778
• Molecular Formula: C30H38FN3O4
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.28
• IUPAC Name: 12-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
• SMILES: C#CCC1C(=O)NC(C(O)CNCc2cccc(CC)c2)Cc2cc(F)cc(c2)OCCCCC(=O)N1C
• InChI: InChI=1S/C30H38FN3O4/c1-4-9-27-30(37)33-26(28(35)20-32-19-22-11-8-10-21(5-2)14-22)17-23-15-24(31)18-25(16-23)38-13-7-6-12-29(36)34(27)3/h1,8,10-11,14-16,18,26-28,32,35H,5-7,9,12-13,17,19-20H2,2-3H3,(H,33,37)
• InChIKey: WUWQXZWOMKJTGH-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-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-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione (CID 10279778) is 12-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-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-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-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-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione is C#CCC1C(=O)NC(C(O)CNCc2cccc(CC)c2)Cc2cc(F)cc(c2)OCCCCC(=O)N1C.

What is the InChIKey of 12-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-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 WUWQXZWOMKJTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O4/c1-4-9-27-30(37)33-26(28(35)20-32-19-22-11-8-10-21(5-2)14-22)17-23-15-24(31)18-25(16-23)38-13-7-6-12-29(36)34(27)3/h1,8,10-11,14-16,18,26-28,32,35H,5-7,9,12-13,17,19-20H2,2-3H3,(H,33,37).

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

12-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-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 523.65 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-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 10279778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).