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

C22H23FN4O3 — CID 134806476

IUPAC6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1cc(F)ccc1-c1cc(C(=O)NCCc2cnc[nH]2)c2c(c1)N(C)CCO2
InChIInChI=1S/C22H23FN4O3/c1-27-7-8-30-21-18(22(28)25-6-5-16-12-24-13-26-16)9-14(10-19(21)27)17-4-3-15(23)11-20(17)29-2/h3-4,9-13H,5-8H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyRRXUWBXYBIZUTJ-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.03
Rot. Bonds6

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

6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134806476) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134806476
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1cc(F)ccc1-c1cc(C(=O)NCCc2cnc[nH]2)c2c(c1)N(C)CCO2
InChIInChI=1S/C22H23FN4O3/c1-27-7-8-30-21-18(22(28)25-6-5-16-12-24-13-26-16)9-14(10-19(21)27)17-4-3-15(23)11-20(17)29-2/h3-4,9-13H,5-8H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyRRXUWBXYBIZUTJ-UHFFFAOYSA-N
XLogP3.03
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134806476) is 6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is COc1cc(F)ccc1-c1cc(C(=O)NCCc2cnc[nH]2)c2c(c1)N(C)CCO2.
What is the InChIKey of 6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is RRXUWBXYBIZUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-27-7-8-30-21-18(22(28)25-6-5-16-12-24-13-26-16)9-14(10-19(21)27)17-4-3-15(23)11-20(17)29-2/h3-4,9-13H,5-8H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of 6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134806476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).