(3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone

C20H22FN3O2 — CID 136547488

IUPAC(3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESCNc1ccccc1C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H22FN3O2/c1-22-18-9-3-2-8-17(18)20(26)24-11-5-10-23(12-13-24)19(25)15-6-4-7-16(21)14-15/h2-4,6-9,14,22H,5,10-13H2,1H3
InChIKeyJLEQOAOJGHRQJK-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.86
Rot. Bonds3

About (3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone

(3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone (PubChem CID 136547488) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone
PubChem CID136547488
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name(3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESCNc1ccccc1C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H22FN3O2/c1-22-18-9-3-2-8-17(18)20(26)24-11-5-10-23(12-13-24)19(25)15-6-4-7-16(21)14-15/h2-4,6-9,14,22H,5,10-13H2,1H3
InChIKeyJLEQOAOJGHRQJK-UHFFFAOYSA-N
XLogP2.86
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
aziridin-1-yl-[2-(methylamino)phenyl]methanone
CID 165349679
2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083234
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811477
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119710242
3-fluoro-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 727290
N-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 38480247
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone (CID 136547488) is (3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone is CNc1ccccc1C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of (3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is JLEQOAOJGHRQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-22-18-9-3-2-8-17(18)20(26)24-11-5-10-23(12-13-24)19(25)15-6-4-7-16(21)14-15/h2-4,6-9,14,22H,5,10-13H2,1H3.
What are the key properties of (3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone?
(3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 355.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 136547488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).