1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone

C22H22FN3O3 — CID 24790575

IUPAC1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)CC1
InChIInChI=1S/C22H22FN3O3/c1-15(27)25-9-4-10-26(12-11-25)22(28)17-7-8-19-20(13-17)29-21(24-19)14-16-5-2-3-6-18(16)23/h2-3,5-8,13H,4,9-12,14H2,1H3
InChIKeyGZEZAXGXHAUASN-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.25
Rot. Bonds3

About 1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 24790575) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID24790575
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)CC1
InChIInChI=1S/C22H22FN3O3/c1-15(27)25-9-4-10-26(12-11-25)22(28)17-7-8-19-20(13-17)29-21(24-19)14-16-5-2-3-6-18(16)23/h2-3,5-8,13H,4,9-12,14H2,1H3
InChIKeyGZEZAXGXHAUASN-UHFFFAOYSA-N
XLogP3.25
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 24790575) is 1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)CC1.
What is the InChIKey of 1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is GZEZAXGXHAUASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-15(27)25-9-4-10-26(12-11-25)22(28)17-7-8-19-20(13-17)29-21(24-19)14-16-5-2-3-6-18(16)23/h2-3,5-8,13H,4,9-12,14H2,1H3.
What are the key properties of 1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 395.43 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 24790575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).