4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole

C22H21F2N5O — CID 86903257

IUPAC4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2nc(CN3CCCN(c4nc5ccccc5[nH]4)CC3)co2)cc1F
InChIInChI=1S/C22H21F2N5O/c23-17-7-6-15(12-18(17)24)21-25-16(14-30-21)13-28-8-3-9-29(11-10-28)22-26-19-4-1-2-5-20(19)27-22/h1-2,4-7,12,14H,3,8-11,13H2,(H,26,27)
InChIKeyBXWLXHKKVVDGNH-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.21
Rot. Bonds4

About 4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole

4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole (PubChem CID 86903257) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole
PubChem CID86903257
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2nc(CN3CCCN(c4nc5ccccc5[nH]4)CC3)co2)cc1F
InChIInChI=1S/C22H21F2N5O/c23-17-7-6-15(12-18(17)24)21-25-16(14-30-21)13-28-8-3-9-29(11-10-28)22-26-19-4-1-2-5-20(19)27-22/h1-2,4-7,12,14H,3,8-11,13H2,(H,26,27)
InChIKeyBXWLXHKKVVDGNH-UHFFFAOYSA-N
XLogP4.21
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole?
The IUPAC name of 4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole (CID 86903257) is 4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole?
The canonical SMILES for 4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole is Fc1ccc(-c2nc(CN3CCCN(c4nc5ccccc5[nH]4)CC3)co2)cc1F.
What is the InChIKey of 4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole?
The InChIKey is BXWLXHKKVVDGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O/c23-17-7-6-15(12-18(17)24)21-25-16(14-30-21)13-28-8-3-9-29(11-10-28)22-26-19-4-1-2-5-20(19)27-22/h1-2,4-7,12,14H,3,8-11,13H2,(H,26,27).
What are the key properties of 4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole?
4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole has a molecular weight of 409.44 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole is sourced from PubChem (CID 86903257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).