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

C24H22FN3O3 — CID 71714728

IUPAC3-benzyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1Cc1ccccc1
InChIInChI=1S/C24H22FN3O3/c1-24(2,30)9-8-16-13-17-20(14-18(16)25)31-11-10-28-19(12-15-6-4-3-5-7-15)21(22(26)29)27-23(17)28/h3-7,13-14,30H,10-12H2,1-2H3,(H2,26,29)
InChIKeyPAKMXLGLXAFNNK-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.89
Rot. Bonds3

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

3-benzyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71714728) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-benzyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name3-benzyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID71714728
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name3-benzyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1Cc1ccccc1
InChIInChI=1S/C24H22FN3O3/c1-24(2,30)9-8-16-13-17-20(14-18(16)25)31-11-10-28-19(12-15-6-4-3-5-7-15)21(22(26)29)27-23(17)28/h3-7,13-14,30H,10-12H2,1-2H3,(H2,26,29)
InChIKeyPAKMXLGLXAFNNK-UHFFFAOYSA-N
XLogP2.89
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.89
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 3-benzyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 3-benzyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71714728) is 3-benzyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 3-benzyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 3-benzyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1Cc1ccccc1.
What is the InChIKey of 3-benzyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is PAKMXLGLXAFNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-24(2,30)9-8-16-13-17-20(14-18(16)25)31-11-10-28-19(12-15-6-4-3-5-7-15)21(22(26)29)27-23(17)28/h3-7,13-14,30H,10-12H2,1-2H3,(H2,26,29).
What are the key properties of 3-benzyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
3-benzyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71714728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).