2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide

C18H25FN4O2 — CID 56803327

IUPAC2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C(=O)c2ccc(N3CCCC3)c(F)c2)CC1
InChIInChI=1S/C18H25FN4O2/c19-15-12-14(4-5-16(15)22-7-1-2-8-22)18(25)23-9-3-6-21(10-11-23)13-17(20)24/h4-5,12H,1-3,6-11,13H2,(H2,20,24)
InChIKeyKOYVUYRUDCYJSG-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.06
Rot. Bonds4

About 2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide

2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 56803327) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide
PubChem CID56803327
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C(=O)c2ccc(N3CCCC3)c(F)c2)CC1
InChIInChI=1S/C18H25FN4O2/c19-15-12-14(4-5-16(15)22-7-1-2-8-22)18(25)23-9-3-6-21(10-11-23)13-17(20)24/h4-5,12H,1-3,6-11,13H2,(H2,20,24)
InChIKeyKOYVUYRUDCYJSG-UHFFFAOYSA-N
XLogP1.06
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336063
2-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]acetamide
CID 78833524
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 168513476
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone
CID 124592263
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride
CID 120807046
azetidin-1-yl-(3-fluoro-4-iodophenyl)methanone
CID 139600419
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107223116
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-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide (CID 56803327) is 2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide is NC(=O)CN1CCCN(C(=O)c2ccc(N3CCCC3)c(F)c2)CC1.
What is the InChIKey of 2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is KOYVUYRUDCYJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2/c19-15-12-14(4-5-16(15)22-7-1-2-8-22)18(25)23-9-3-6-21(10-11-23)13-17(20)24/h4-5,12H,1-3,6-11,13H2,(H2,20,24).
What are the key properties of 2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide?
2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 348.42 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 56803327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).