[1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

C20H27FN2O3 — CID 97127856

IUPAC[1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(N1CCCO[C@@H](CN2CCOCC2)C1)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H27FN2O3/c21-17-4-2-16(3-5-17)20(6-7-20)19(24)23-8-1-11-26-18(15-23)14-22-9-12-25-13-10-22/h2-5,18H,1,6-15H2/t18-/m0/s1
InChIKeyYBEWVXXBTJCZTK-SFHVURJKSA-N
MW362.45 g/mol
LogP1.81
Rot. Bonds4

About [1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

[1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 97127856) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is [1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID97127856
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Name[1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(N1CCCO[C@@H](CN2CCOCC2)C1)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H27FN2O3/c21-17-4-2-16(3-5-17)20(6-7-20)19(24)23-8-1-11-26-18(15-23)14-22-9-12-25-13-10-22/h2-5,18H,1,6-15H2/t18-/m0/s1
InChIKeyYBEWVXXBTJCZTK-SFHVURJKSA-N
XLogP1.81
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

[4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone
CID 95321275
[1-(4-methoxyphenyl)cyclopropyl]-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 91831896
2-[4-[4-(4-fluorophenyl)oxane-4-carbonyl]morpholin-2-yl]acetic acid
CID 119248615
2-[(2S)-4-[1-(4-fluorophenyl)cyclobutanecarbonyl]morpholin-2-yl]acetic acid
CID 124702479
3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 125162968
2-[[4-[1-(4-fluorophenyl)cyclopropanecarbonyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 120607070
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-(4-fluorophenyl)oxan-4-yl]methanone
CID 71921143
4-[1-(4-fluorophenyl)cyclopentanecarbonyl]morpholine-2-carboxylic acid
CID 119240020
[4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
CID 119576546
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 119409516
[1-(3-fluorophenyl)cyclobutyl]-[(3R)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97077217
[1-(3-fluorophenyl)cyclobutyl]-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 71929508

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 97127856) is [1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(N1CCCO[C@@H](CN2CCOCC2)C1)C1(c2ccc(F)cc2)CC1.
What is the InChIKey of [1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is YBEWVXXBTJCZTK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27FN2O3/c21-17-4-2-16(3-5-17)20(6-7-20)19(24)23-8-1-11-26-18(15-23)14-22-9-12-25-13-10-22/h2-5,18H,1,6-15H2/t18-/m0/s1.
What are the key properties of [1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 362.45 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 97127856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).