6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C21H21FN4O2 — CID 134807121

IUPAC6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN1CCOc2c(C(=O)NCCc3cnc[nH]3)cc(-c3ccccc3F)cc21
InChIInChI=1S/C21H21FN4O2/c1-26-8-9-28-20-17(21(27)24-7-6-15-12-23-13-25-15)10-14(11-19(20)26)16-4-2-3-5-18(16)22/h2-5,10-13H,6-9H2,1H3,(H,23,25)(H,24,27)
InChIKeyRCWCRWAUHNFLOC-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.02
Rot. Bonds5

About 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134807121) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134807121
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN1CCOc2c(C(=O)NCCc3cnc[nH]3)cc(-c3ccccc3F)cc21
InChIInChI=1S/C21H21FN4O2/c1-26-8-9-28-20-17(21(27)24-7-6-15-12-23-13-25-15)10-14(11-19(20)26)16-4-2-3-5-18(16)22/h2-5,10-13H,6-9H2,1H3,(H,23,25)(H,24,27)
InChIKeyRCWCRWAUHNFLOC-UHFFFAOYSA-N
XLogP3.02
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-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 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134807121) is 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CN1CCOc2c(C(=O)NCCc3cnc[nH]3)cc(-c3ccccc3F)cc21.
What is the InChIKey of 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is RCWCRWAUHNFLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-26-8-9-28-20-17(21(27)24-7-6-15-12-23-13-25-15)10-14(11-19(20)26)16-4-2-3-5-18(16)22/h2-5,10-13H,6-9H2,1H3,(H,23,25)(H,24,27).
What are the key properties of 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134807121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).