methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C15H16FN3O3 — CID 123762245

About methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 123762245) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 123762245
• Molecular Formula: C15H16FN3O3
• Molecular Weight: 305.31 g/mol
• Exact Mass: 305.12
• IUPAC Name: methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: COC(=O)Cc1cc2c(cc1F)OCCN2Cc1cnc[nH]1
• InChI: InChI=1S/C15H16FN3O3/c1-21-15(20)5-10-4-13-14(6-12(10)16)22-3-2-19(13)8-11-7-17-9-18-11/h4,6-7,9H,2-3,5,8H2,1H3,(H,17,18)
• InChIKey: VBRLDUVGNRWHQY-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.31
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 123762245) is methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is COC(=O)Cc1cc2c(cc1F)OCCN2Cc1cnc[nH]1.

What is the InChIKey of methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is VBRLDUVGNRWHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-21-15(20)5-10-4-13-14(6-12(10)16)22-3-2-19(13)8-11-7-17-9-18-11/h4,6-7,9H,2-3,5,8H2,1H3,(H,17,18).

What are the key properties of methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 305.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 123762245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).