2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

C27H30F2N6O2 — CID 135933203

IUPAC2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(c1ccc(F)cc1)N1CCCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C27H30F2N6O2/c28-21-8-6-20(7-9-21)26(37)34-10-3-11-35(17-16-34)27-30-22(18-25(36)31-27)19-32-12-14-33(15-13-32)24-5-2-1-4-23(24)29/h1-2,4-9,18H,3,10-17,19H2,(H,30,31,36)
InChIKeyKFLORBBOFPMRPB-UHFFFAOYSA-N
MW508.57 g/mol
LogP2.72
Rot. Bonds5

About 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 135933203) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
PubChem CID135933203
Molecular FormulaC27H30F2N6O2
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Name2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(c1ccc(F)cc1)N1CCCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C27H30F2N6O2/c28-21-8-6-20(7-9-21)26(37)34-10-3-11-35(17-16-34)27-30-22(18-25(36)31-27)19-32-12-14-33(15-13-32)24-5-2-1-4-23(24)29/h1-2,4-9,18H,3,10-17,19H2,(H,30,31,36)
InChIKeyKFLORBBOFPMRPB-UHFFFAOYSA-N
XLogP2.72
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933178
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
CID 135933355
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136836735
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136836734
N-(3,4-dichlorophenyl)-4-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carboxamide
CID 135933451
2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 136804375
4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933396
2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
CID 135933306
4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933372
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933346
2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933349
2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 136811682

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (CID 135933203) is 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is O=C(c1ccc(F)cc1)N1CCCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is KFLORBBOFPMRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c28-21-8-6-20(7-9-21)26(37)34-10-3-11-35(17-16-34)27-30-22(18-25(36)31-27)19-32-12-14-33(15-13-32)24-5-2-1-4-23(24)29/h1-2,4-9,18H,3,10-17,19H2,(H,30,31,36).
What are the key properties of 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 508.57 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).