(3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone

C19H25FN4O2 — CID 137335043

IUPAC(3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(CCc3nccn3C)CC2)cc1F
InChIInChI=1S/C19H25FN4O2/c1-22-11-7-21-18(22)6-10-23-8-3-9-24(13-12-23)19(25)15-4-5-17(26-2)16(20)14-15/h4-5,7,11,14H,3,6,8-10,12-13H2,1-2H3
InChIKeyIOPFIRMTTJKXOC-UHFFFAOYSA-N
MW360.43 g/mol
LogP1.96
Rot. Bonds5

About (3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone

(3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 137335043) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
PubChem CID137335043
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC Name(3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(CCc3nccn3C)CC2)cc1F
InChIInChI=1S/C19H25FN4O2/c1-22-11-7-21-18(22)6-10-23-8-3-9-24(13-12-23)19(25)15-4-5-17(26-2)16(20)14-15/h4-5,7,11,14H,3,6,8-10,12-13H2,1-2H3
InChIKeyIOPFIRMTTJKXOC-UHFFFAOYSA-N
XLogP1.96
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137338230
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
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808459
(3,4-dimethoxyphenyl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 110412036
(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343513
(1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137342045
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342
(2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 61292545
(3,4-difluorophenyl)-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90561564
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone (CID 137335043) is (3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone is COc1ccc(C(=O)N2CCCN(CCc3nccn3C)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is IOPFIRMTTJKXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-22-11-7-21-18(22)6-10-23-8-3-9-24(13-12-23)19(25)15-4-5-17(26-2)16(20)14-15/h4-5,7,11,14H,3,6,8-10,12-13H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 360.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 137335043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).