acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone

C24H38FN3O6 — CID 154905887

IUPACacetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone
SMILESCC(=O)O.CC(=O)O.NCCOc1ccc(F)cc1C(=O)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C20H30FN3O2.2C2H4O2/c21-16-7-8-19(26-14-9-22)18(15-16)20(25)24-11-4-10-23(12-13-24)17-5-2-1-3-6-17;2*1-2(3)4/h7-8,15,17H,1-6,9-14,22H2;2*1H3,(H,3,4)
InChIKeySJUGKMQWVWCXEE-UHFFFAOYSA-N
MW483.58 g/mol
LogP2.83
Rot. Bonds5

About acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone

acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone (PubChem CID 154905887) has the molecular formula C24H38FN3O6 and a molecular weight of 483.58 g/mol. Its IUPAC name is acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Nameacetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone
PubChem CID154905887
Molecular FormulaC24H38FN3O6
Molecular Weight483.58 g/mol
Exact Mass483.27
IUPAC Nameacetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone
SMILESCC(=O)O.CC(=O)O.NCCOc1ccc(F)cc1C(=O)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C20H30FN3O2.2C2H4O2/c21-16-7-8-19(26-14-9-22)18(15-16)20(25)24-11-4-10-23(12-13-24)17-5-2-1-3-6-17;2*1-2(3)4/h7-8,15,17H,1-6,9-14,22H2;2*1H3,(H,3,4)
InChIKeySJUGKMQWVWCXEE-UHFFFAOYSA-N
XLogP2.83
TPSA133.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-aminopropoxy)-5-fluorophenyl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 118775958
[2-(2-aminoethoxy)-5-fluorophenyl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 166174937
[2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 126423261
[2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone
CID 126444823
[2-(2-aminoethoxy)-5-fluorophenyl]-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 126431930
cyclopentyl-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807483
[4-(3-aminopropoxy)piperidin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone;hydrochloride
CID 119664484
(2-amino-5-fluorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61042349
(2S)-1-[2-(3-aminopropoxy)-5-fluorobenzoyl]-N-methylpiperidine-2-carboxamide
CID 125163469
(4-cyclopentylpiperazin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 134020580
(5-fluoro-2-methoxyphenyl)-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 56909608
(4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone
CID 70719048

Frequently Asked Questions

What is the IUPAC name of acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone (CID 154905887) is acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone is CC(=O)O.CC(=O)O.NCCOc1ccc(F)cc1C(=O)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone?
The InChIKey is SJUGKMQWVWCXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O2.2C2H4O2/c21-16-7-8-19(26-14-9-22)18(15-16)20(25)24-11-4-10-23(12-13-24)17-5-2-1-3-6-17;2*1-2(3)4/h7-8,15,17H,1-6,9-14,22H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone?
acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone has a molecular weight of 483.58 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 154905887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).