[4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone

C29H31FN4O3 — CID 123312663

IUPAC[4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone
SMILESCc1cc(C2=CNC(C(=O)N3CCN(C(=O)c4c(C)oc5ccccc45)CC3(C)C)=NCC2)ccc1F
InChIInChI=1S/C29H31FN4O3/c1-18-15-20(9-10-23(18)30)21-11-12-31-26(32-16-21)28(36)34-14-13-33(17-29(34,3)4)27(35)25-19(2)37-24-8-6-5-7-22(24)25/h5-10,15-16H,11-14,17H2,1-4H3,(H,31,32)
InChIKeyKKFIBDMQCLHATB-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.68
Rot. Bonds3

About [4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone

[4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone (PubChem CID 123312663) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is [4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name[4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone
PubChem CID123312663
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name[4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone
SMILESCc1cc(C2=CNC(C(=O)N3CCN(C(=O)c4c(C)oc5ccccc45)CC3(C)C)=NCC2)ccc1F
InChIInChI=1S/C29H31FN4O3/c1-18-15-20(9-10-23(18)30)21-11-12-31-26(32-16-21)28(36)34-14-13-33(17-29(34,3)4)27(35)25-19(2)37-24-8-6-5-7-22(24)25/h5-10,15-16H,11-14,17H2,1-4H3,(H,31,32)
InChIKeyKKFIBDMQCLHATB-UHFFFAOYSA-N
XLogP4.68
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 123801362
[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 123280756
(4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
CID 123327542
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone
CID 123316714
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 123907985
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-cyclopropyl-2-pyridinyl)methanone
CID 123801412
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
CID 123613770
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
CID 123675480
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone
CID 123158041
(5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
CID 71603628
2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide
CID 123841058
(2-methyl-1-benzofuran-3-yl)-piperidin-1-ylmethanone
CID 110703112

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone?
The IUPAC name of [4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone (CID 123312663) is [4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for [4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone?
The canonical SMILES for [4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone is Cc1cc(C2=CNC(C(=O)N3CCN(C(=O)c4c(C)oc5ccccc45)CC3(C)C)=NCC2)ccc1F.
What is the InChIKey of [4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone?
The InChIKey is KKFIBDMQCLHATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-18-15-20(9-10-23(18)30)21-11-12-31-26(32-16-21)28(36)34-14-13-33(17-29(34,3)4)27(35)25-19(2)37-24-8-6-5-7-22(24)25/h5-10,15-16H,11-14,17H2,1-4H3,(H,31,32).
What are the key properties of [4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone?
[4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone has a molecular weight of 502.59 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 123312663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).