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

C28H32FN5O4 — CID 70802884

IUPAC4-[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
SMILESCOc1cc(N2CCC(=O)N(CC(=O)N3CCN(c4ccccc4F)CC3)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C28H32FN5O4/c1-20-30-18-26(38-20)22-8-7-21(17-25(22)37-2)31-10-9-27(35)34(16-11-31)19-28(36)33-14-12-32(13-15-33)24-6-4-3-5-23(24)29/h3-8,17-18H,9-16,19H2,1-2H3
InChIKeyDHYSIWCZEGZSPA-UHFFFAOYSA-N
MW521.59 g/mol
LogP3.19
Rot. Bonds6

About 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

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 (PubChem CID 70802884) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID70802884
Molecular FormulaC28H32FN5O4
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name4-[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
SMILESCOc1cc(N2CCC(=O)N(CC(=O)N3CCN(c4ccccc4F)CC3)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C28H32FN5O4/c1-20-30-18-26(38-20)22-8-7-21(17-25(22)37-2)31-10-9-27(35)34(16-11-31)19-28(36)33-14-12-32(13-15-33)24-6-4-3-5-23(24)29/h3-8,17-18H,9-16,19H2,1-2H3
InChIKeyDHYSIWCZEGZSPA-UHFFFAOYSA-N
XLogP3.19
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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
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
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
4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 70802523
N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 70802653
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
4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(3-pyridin-2-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 70802994
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
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
5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-2-methyl-1,3-oxazole
CID 20959028
1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 70802611
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCC(=O)N(CC(=O)N3CCN(c4ccccc4F)CC3)CC2)ccc1-c1cnc(C)o1.
What is the InChIKey of 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?
The InChIKey is DHYSIWCZEGZSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4/c1-20-30-18-26(38-20)22-8-7-21(17-25(22)37-2)31-10-9-27(35)34(16-11-31)19-28(36)33-14-12-32(13-15-33)24-6-4-3-5-23(24)29/h3-8,17-18H,9-16,19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 521.59 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70802884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).