(2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone

C17H23ClN2O3 — CID 110128346

IUPAC(2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1
InChIInChI=1S/C17H23ClN2O3/c18-14-4-2-1-3-13(14)17(22)20-7-5-15(16(21)6-8-20)19-9-11-23-12-10-19/h1-4,15-16,21H,5-12H2/t15-,16-/m0/s1
InChIKeyBCKYXAMIBODWTI-HOTGVXAUSA-N
MW338.83 g/mol
LogP1.64
Rot. Bonds2

About (2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone

(2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone (PubChem CID 110128346) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.83 g/mol. Its IUPAC name is (2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone
PubChem CID110128346
Molecular FormulaC17H23ClN2O3
Molecular Weight338.83 g/mol
Exact Mass338.14
IUPAC Name(2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1
InChIInChI=1S/C17H23ClN2O3/c18-14-4-2-1-3-13(14)17(22)20-7-5-15(16(21)6-8-20)19-9-11-23-12-10-19/h1-4,15-16,21H,5-12H2/t15-,16-/m0/s1
InChIKeyBCKYXAMIBODWTI-HOTGVXAUSA-N
XLogP1.64
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Chlorobenzoyl)-morpholine
CID 225451
(3-Chlorophenyl)[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone
CID 3700490
2-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzamide
CID 18135466
4-Chlorophenyl 2-(2-morpholin-4-ylethyl)piperidyl ketone
CID 16013999
(2-Chlorophenyl)-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone
CID 660698
(2-Chloro-4-methylphenyl)(2,6-dimethylmorpholin-4-yl)methanone
CID 2961263
1-(2,4-Dichlorobenzoyl)-4-(1-hydroxy-4-methylpentan-2-yl)-1,4-diazepan-5-one
CID 9547761
2,6-dichloro-N-[(3S,4R)-3-methoxy-1-propan-2-ylpiperidin-4-yl]benzamide
CID 155515294
(2,6-Dichlorophenyl)-(8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone
CID 155568194
2-Chlorophenyl 2-(2-morpholin-4-ylethyl)piperidyl ketone
CID 16013982
(3'R*,4'R*)-1'-(3-chlorobenzoyl)-1,4'-bipiperidine-3',4-diol
CID 42240215
N-(2-chlorophenethyl)-4-(piperidin-1-ylmethyl)-N-(tetrahydrofuran-3-yl)benzamide
CID 44433043

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone (CID 110128346) is (2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone is O=C(c1ccccc1Cl)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1.
What is the InChIKey of (2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone?
The InChIKey is BCKYXAMIBODWTI-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c18-14-4-2-1-3-13(14)17(22)20-7-5-15(16(21)6-8-20)19-9-11-23-12-10-19/h1-4,15-16,21H,5-12H2/t15-,16-/m0/s1.
What are the key properties of (2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone?
(2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone has a molecular weight of 338.83 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone is sourced from PubChem (CID 110128346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).