6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one

C26H36N4O4 — CID 110280979

IUPAC6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one
SMILESCc1ccc(C2C(C(=O)N3CCCN(Cc4ncc(C(C)(C)C)o4)CC3)OCC(=O)N2C)cc1
InChIInChI=1S/C26H36N4O4/c1-18-7-9-19(10-8-18)23-24(33-17-22(31)28(23)5)25(32)30-12-6-11-29(13-14-30)16-21-27-15-20(34-21)26(2,3)4/h7-10,15,23-24H,6,11-14,16-17H2,1-5H3
InChIKeyIPLZESSSXYEDLF-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.91
Rot. Bonds4

About 6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one

6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one (PubChem CID 110280979) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one.

Molecular Properties

Compound Name6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one
PubChem CID110280979
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one
SMILESCc1ccc(C2C(C(=O)N3CCCN(Cc4ncc(C(C)(C)C)o4)CC3)OCC(=O)N2C)cc1
InChIInChI=1S/C26H36N4O4/c1-18-7-9-19(10-8-18)23-24(33-17-22(31)28(23)5)25(32)30-12-6-11-29(13-14-30)16-21-27-15-20(34-21)26(2,3)4/h7-10,15,23-24H,6,11-14,16-17H2,1-5H3
InChIKeyIPLZESSSXYEDLF-UHFFFAOYSA-N
XLogP2.91
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,6S)-4-methyl-5-(4-methylphenyl)-6-(piperidine-1-carbonyl)morpholin-3-one
CID 97457457
(5S,6S)-5-(4-fluorophenyl)-4-methyl-6-(pyrrolidine-1-carbonyl)morpholin-3-one
CID 97457645
(5S,6R)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-5-phenylmorpholin-3-one
CID 95738132
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylbutan-1-one
CID 95751939
(5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one
CID 97457639
N-[2-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 95751823
(5S,6S)-4-methyl-6-(4-methylpiperazine-1-carbonyl)-5-phenylmorpholin-3-one
CID 95738127
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 95751760
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 175666902
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 95751934
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 95751637
1-[4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carbonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 91953848

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one?
The IUPAC name of 6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one (CID 110280979) is 6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one.
What is the SMILES notation for 6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one?
The canonical SMILES for 6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one is Cc1ccc(C2C(C(=O)N3CCCN(Cc4ncc(C(C)(C)C)o4)CC3)OCC(=O)N2C)cc1.
What is the InChIKey of 6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one?
The InChIKey is IPLZESSSXYEDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-18-7-9-19(10-8-18)23-24(33-17-22(31)28(23)5)25(32)30-12-6-11-29(13-14-30)16-21-27-15-20(34-21)26(2,3)4/h7-10,15,23-24H,6,11-14,16-17H2,1-5H3.
What are the key properties of 6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one?
6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one has a molecular weight of 468.60 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-1-carbonyl]-4-methyl-5-(4-methylphenyl)morpholin-3-one is sourced from PubChem (CID 110280979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).