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

C20H20FN3O3 — CID 71714612

IUPAC3-cyclopropyl-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)c1C1CC1
InChIInChI=1S/C20H20FN3O3/c1-20(2,26)6-5-12-9-13-15(10-14(12)21)27-8-7-24-17(11-3-4-11)16(18(22)25)23-19(13)24/h9-11,26H,3-4,7-8H2,1-2H3,(H2,22,25)
InChIKeyVFHWXVRUOQUTJY-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.18
Rot. Bonds2

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

3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71714612) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID71714612
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name3-cyclopropyl-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)c1C1CC1
InChIInChI=1S/C20H20FN3O3/c1-20(2,26)6-5-12-9-13-15(10-14(12)21)27-8-7-24-17(11-3-4-11)16(18(22)25)23-19(13)24/h9-11,26H,3-4,7-8H2,1-2H3,(H2,22,25)
InChIKeyVFHWXVRUOQUTJY-UHFFFAOYSA-N
XLogP2.18
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.18
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-cyclopropyl-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-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71714612) is 3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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)c1C1CC1.
What is the InChIKey of 3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is VFHWXVRUOQUTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-20(2,26)6-5-12-9-13-15(10-14(12)21)27-8-7-24-17(11-3-4-11)16(18(22)25)23-19(13)24/h9-11,26H,3-4,7-8H2,1-2H3,(H2,22,25).
What are the key properties of 3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
3-cyclopropyl-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 369.40 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-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 71714612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).