4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one

C24H23ClFN5O3 — CID 70802546

IUPAC4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one
SMILESCOc1cc(N2CCC(=O)N(Cc3nc4cc(Cl)c(F)cc4[nH]3)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C24H23ClFN5O3/c1-14-27-12-22(34-14)16-4-3-15(9-21(16)33-2)30-6-5-24(32)31(8-7-30)13-23-28-19-10-17(25)18(26)11-20(19)29-23/h3-4,9-12H,5-8,13H2,1-2H3,(H,28,29)
InChIKeyHPPXUFIPEBCOAY-UHFFFAOYSA-N
MW483.93 g/mol
LogP4.57
Rot. Bonds5

About 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one

4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one (PubChem CID 70802546) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one
PubChem CID70802546
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Name4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one
SMILESCOc1cc(N2CCC(=O)N(Cc3nc4cc(Cl)c(F)cc4[nH]3)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C24H23ClFN5O3/c1-14-27-12-22(34-14)16-4-3-15(9-21(16)33-2)30-6-5-24(32)31(8-7-30)13-23-28-19-10-17(25)18(26)11-20(19)29-23/h3-4,9-12H,5-8,13H2,1-2H3,(H,28,29)
InChIKeyHPPXUFIPEBCOAY-UHFFFAOYSA-N
XLogP4.57
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide
CID 70802536
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one
CID 70802884
2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 70802556
N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
CID 70802885
N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 70802653
4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 70802523
4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide
CID 70802989
2-(benzimidazol-1-yl)-3-methoxy-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]propan-1-one
CID 70802785
2-indol-1-yl-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]propan-1-one
CID 70802953
2-(6,7-dihydrobenzimidazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]propan-1-one
CID 70802793
1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2,2-dimethylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 70802714
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide
CID 134308914

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one (CID 70802546) is 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one is COc1cc(N2CCC(=O)N(Cc3nc4cc(Cl)c(F)cc4[nH]3)CC2)ccc1-c1cnc(C)o1.
What is the InChIKey of 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one?
The InChIKey is HPPXUFIPEBCOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c1-14-27-12-22(34-14)16-4-3-15(9-21(16)33-2)30-6-5-24(32)31(8-7-30)13-23-28-19-10-17(25)18(26)11-20(19)29-23/h3-4,9-12H,5-8,13H2,1-2H3,(H,28,29).
What are the key properties of 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one?
4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one has a molecular weight of 483.93 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 70802546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).