9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C20H18FN5O3 — CID 86693210

About 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693210) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

• Compound Name: 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• PubChem CID: 86693210
• Molecular Formula: C20H18FN5O3
• Molecular Weight: 395.39 g/mol
• Exact Mass: 395.14
• IUPAC Name: 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• SMILES: Cn1ccnc1C(C)(O)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2
• InChI: InChI=1S/C20H18FN5O3/c1-20(28,19-23-5-6-25(19)2)4-3-12-9-13-16(10-14(12)21)29-8-7-26-11-15(17(22)27)24-18(13)26/h5-6,9-11,28H,7-8H2,1-2H3,(H2,22,27)
• InChIKey: ARTHBGZPECAPJB-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 108.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.39
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The IUPAC name of 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693210) is 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

What is the SMILES notation for 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The canonical SMILES for 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is Cn1ccnc1C(C)(O)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2.

What is the InChIKey of 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The InChIKey is ARTHBGZPECAPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-20(28,19-23-5-6-25(19)2)4-3-12-9-13-16(10-14(12)21)29-8-7-26-11-15(17(22)27)24-18(13)26/h5-6,9-11,28H,7-8H2,1-2H3,(H2,22,27).

What are the key properties of 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).