1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone

C34H37N3O3 — CID 57168547

IUPAC1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone
SMILESCOc1ccccc1Cn1cccc1CC(=O)N1CCC(c2ccccc2)N(C(=O)c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C34H37N3O3/c1-25-20-26(2)22-29(21-25)34(39)37-19-18-35(17-15-31(37)27-10-5-4-6-11-27)33(38)23-30-13-9-16-36(30)24-28-12-7-8-14-32(28)40-3/h4-14,16,20-22,31H,15,17-19,23-24H2,1-3H3
InChIKeyBELNRJHMFWPKRA-UHFFFAOYSA-N
MW535.69 g/mol
LogP5.82
Rot. Bonds7

About 1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone

1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone (PubChem CID 57168547) has the molecular formula C34H37N3O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone
PubChem CID57168547
Molecular FormulaC34H37N3O3
Molecular Weight535.69 g/mol
Exact Mass535.28
IUPAC Name1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone
SMILESCOc1ccccc1Cn1cccc1CC(=O)N1CCC(c2ccccc2)N(C(=O)c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C34H37N3O3/c1-25-20-26(2)22-29(21-25)34(39)37-19-18-35(17-15-31(37)27-10-5-4-6-11-27)33(38)23-30-13-9-16-36(30)24-28-12-7-8-14-32(28)40-3/h4-14,16,20-22,31H,15,17-19,23-24H2,1-3H3
InChIKeyBELNRJHMFWPKRA-UHFFFAOYSA-N
XLogP5.82
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one
CID 15408017
(2-phenylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 119033998
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
[2-(4-fluorophenyl)azetidin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 91793401
(3-methoxy-4-methylphenyl)-[(2R)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 25489891
1-[(2-methoxyphenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 22309095
1-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110818906
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
2-(5-acetyl-2-methoxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 42932877
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 23587168
ethyl 4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carboxylate
CID 694651
1-[4-benzoyl-3-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 110109313

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone (CID 57168547) is 1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone is COc1ccccc1Cn1cccc1CC(=O)N1CCC(c2ccccc2)N(C(=O)c2cc(C)cc(C)c2)CC1.
What is the InChIKey of 1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone?
The InChIKey is BELNRJHMFWPKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O3/c1-25-20-26(2)22-29(21-25)34(39)37-19-18-35(17-15-31(37)27-10-5-4-6-11-27)33(38)23-30-13-9-16-36(30)24-28-12-7-8-14-32(28)40-3/h4-14,16,20-22,31H,15,17-19,23-24H2,1-3H3.
What are the key properties of 1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone?
1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone has a molecular weight of 535.69 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone is sourced from PubChem (CID 57168547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).