(2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone

C18H22F2N4O — CID 137338230

IUPAC(2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCn1ccnc1CCN1CCCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2N4O/c1-22-10-6-21-17(22)5-9-23-7-2-8-24(12-11-23)18(25)15-4-3-14(19)13-16(15)20/h3-4,6,10,13H,2,5,7-9,11-12H2,1H3
InChIKeyYGDWPYDPCVPBLZ-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.09
Rot. Bonds4

About (2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone

(2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 137338230) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
PubChem CID137338230
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCn1ccnc1CCN1CCCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2N4O/c1-22-10-6-21-17(22)5-9-23-7-2-8-24(12-11-23)18(25)15-4-3-14(19)13-16(15)20/h3-4,6,10,13H,2,5,7-9,11-12H2,1H3
InChIKeyYGDWPYDPCVPBLZ-UHFFFAOYSA-N
XLogP2.09
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137335043
(1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137342045
3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137340057
2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
CID 138386362
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049975
(5-fluoro-2-hydroxyphenyl)-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 166230592
1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 134697138
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823558
formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
CID 154919231
4-(2,4-difluorobenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812532

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone (CID 137338230) is (2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone is Cn1ccnc1CCN1CCCN(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of (2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is YGDWPYDPCVPBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-22-10-6-21-17(22)5-9-23-7-2-8-24(12-11-23)18(25)15-4-3-14(19)13-16(15)20/h3-4,6,10,13H,2,5,7-9,11-12H2,1H3.
What are the key properties of (2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
(2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 348.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 137338230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).