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

C18H18FN3O3 — CID 71714613

IUPAC9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCc1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2
InChIInChI=1S/C18H18FN3O3/c1-10-15(16(20)23)21-17-12-8-11(4-5-18(2,3)24)13(19)9-14(12)25-7-6-22(10)17/h8-9,24H,6-7H2,1-3H3,(H2,20,23)
InChIKeyRMWKEYACPCUTIM-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.61
Rot. Bonds1

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

9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71714613) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID71714613
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCc1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2
InChIInChI=1S/C18H18FN3O3/c1-10-15(16(20)23)21-17-12-8-11(4-5-18(2,3)24)13(19)9-14(12)25-7-6-22(10)17/h8-9,24H,6-7H2,1-3H3,(H2,20,23)
InChIKeyRMWKEYACPCUTIM-UHFFFAOYSA-N
XLogP1.61
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71714613) is 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is Cc1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2.
What is the InChIKey of 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is RMWKEYACPCUTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-10-15(16(20)23)21-17-12-8-11(4-5-18(2,3)24)13(19)9-14(12)25-7-6-22(10)17/h8-9,24H,6-7H2,1-3H3,(H2,20,23).
What are the key properties of 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 343.36 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71714613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).