(2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

C19H28ClN3O3 — CID 97434875

IUPAC(2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESCc1cc(Cl)cc(C)c1NC(=O)N1CCCO[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C19H28ClN3O3/c1-14-10-16(20)11-15(2)18(14)21-19(24)23-4-3-7-26-17(13-23)12-22-5-8-25-9-6-22/h10-11,17H,3-9,12-13H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyMJPBVMKOIKZLMZ-KRWDZBQOSA-N
MW381.90 g/mol
LogP2.91
Rot. Bonds3

About (2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

(2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide (PubChem CID 97434875) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is (2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
PubChem CID97434875
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name(2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESCc1cc(Cl)cc(C)c1NC(=O)N1CCCO[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C19H28ClN3O3/c1-14-10-16(20)11-15(2)18(14)21-19(24)23-4-3-7-26-17(13-23)12-22-5-8-25-9-6-22/h10-11,17H,3-9,12-13H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyMJPBVMKOIKZLMZ-KRWDZBQOSA-N
XLogP2.91
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-(morpholin-4-ylmethyl)morpholine-4-carboxamide
CID 92987988
(2R)-N-(1,2-benzoxazol-6-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 97434196
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 125165064
N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105451
N-(5-chloro-2-methylphenyl)-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 75510503
(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 96577528
(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 96577527
N-(3,4-dichlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 51969635
(2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid
CID 67220680
3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 125162968
[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72871043
[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 125175679

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of (2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide (CID 97434875) is (2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide is Cc1cc(Cl)cc(C)c1NC(=O)N1CCCO[C@@H](CN2CCOCC2)C1.
What is the InChIKey of (2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is MJPBVMKOIKZLMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-14-10-16(20)11-15(2)18(14)21-19(24)23-4-3-7-26-17(13-23)12-22-5-8-25-9-6-22/h10-11,17H,3-9,12-13H2,1-2H3,(H,21,24)/t17-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide?
(2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 381.90 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 97434875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).