9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C22H17F2N3O3 — CID 71714718

IUPAC9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ccccc1F
InChIInChI=1S/C22H17F2N3O3/c1-22(29,15-4-2-3-5-16(15)23)7-6-13-10-14-19(11-17(13)24)30-9-8-27-12-18(20(25)28)26-21(14)27/h2-5,10-12,29H,8-9H2,1H3,(H2,25,28)
InChIKeyIKDVURKREYNSFE-UHFFFAOYSA-N
MW409.39 g/mol
LogP2.58
Rot. Bonds2

About 9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71714718) has the molecular formula C22H17F2N3O3 and a molecular weight of 409.39 g/mol. Its IUPAC name is 9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID71714718
Molecular FormulaC22H17F2N3O3
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ccccc1F
InChIInChI=1S/C22H17F2N3O3/c1-22(29,15-4-2-3-5-16(15)23)7-6-13-10-14-19(11-17(13)24)30-9-8-27-12-18(20(25)28)26-21(14)27/h2-5,10-12,29H,8-9H2,1H3,(H2,25,28)
InChIKeyIKDVURKREYNSFE-UHFFFAOYSA-N
XLogP2.58
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71714718) is 9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ccccc1F.
What is the InChIKey of 9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is IKDVURKREYNSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3/c1-22(29,15-4-2-3-5-16(15)23)7-6-13-10-14-19(11-17(13)24)30-9-8-27-12-18(20(25)28)26-21(14)27/h2-5,10-12,29H,8-9H2,1H3,(H2,25,28).
What are the key properties of 9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 409.39 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-10-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71714718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).