2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C19H26FN3O2 — CID 56825777

IUPAC2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)ccc1F
InChIInChI=1S/C19H26FN3O2/c1-15-13-16(5-6-17(15)20)19(25)23-10-4-7-21(11-12-23)14-18(24)22-8-2-3-9-22/h5-6,13H,2-4,7-12,14H2,1H3
InChIKeySZWUYZZPMDDOHB-UHFFFAOYSA-N
MW347.43 g/mol
LogP1.90
Rot. Bonds3

About 2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 56825777) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID56825777
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)ccc1F
InChIInChI=1S/C19H26FN3O2/c1-15-13-16(5-6-17(15)20)19(25)23-10-4-7-21(11-12-23)14-18(24)22-8-2-3-9-22/h5-6,13H,2-4,7-12,14H2,1H3
InChIKeySZWUYZZPMDDOHB-UHFFFAOYSA-N
XLogP1.90
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 60505688
2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858899
methyl 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetate
CID 63213140
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816510
2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379
[4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63209284
[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110808179
2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 51255754
N-[2-methyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 39457332
methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801297
1-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetyl]piperidine-4-carboxamide
CID 78857490

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 56825777) is 2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is Cc1cc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is SZWUYZZPMDDOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-15-13-16(5-6-17(15)20)19(25)23-10-4-7-21(11-12-23)14-18(24)22-8-2-3-9-22/h5-6,13H,2-4,7-12,14H2,1H3.
What are the key properties of 2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 347.43 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 56825777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).