(6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one

C21H33N5O3 — CID 26144441

IUPAC(6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCc1nn(C)cc1CN1CC(=O)N(CC(C)C)C[C@@H](OCc2c(C)noc2C)C1
InChIInChI=1S/C21H33N5O3/c1-14(2)7-26-11-19(28-13-20-16(4)23-29-17(20)5)10-25(12-21(26)27)9-18-8-24(6)22-15(18)3/h8,14,19H,7,9-13H2,1-6H3/t19-/m0/s1
InChIKeyYXLSCWLMSVVSCC-IBGZPJMESA-N
MW403.53 g/mol
LogP2.22
Rot. Bonds7

About (6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one

(6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one (PubChem CID 26144441) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is (6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
PubChem CID26144441
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name(6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCc1nn(C)cc1CN1CC(=O)N(CC(C)C)C[C@@H](OCc2c(C)noc2C)C1
InChIInChI=1S/C21H33N5O3/c1-14(2)7-26-11-19(28-13-20-16(4)23-29-17(20)5)10-25(12-21(26)27)9-18-8-24(6)22-15(18)3/h8,14,19H,7,9-13H2,1-6H3/t19-/m0/s1
InChIKeyYXLSCWLMSVVSCC-IBGZPJMESA-N
XLogP2.22
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45165363
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26230947
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136814
(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26221720
(6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26133576
(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26232070
1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
CID 45163509
(6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 29180937
3-cyclopropyl-5-[[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]oxymethyl]-1,2,4-oxadiazole
CID 71687032
(6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one
CID 29183197
(6R)-4-benzoyl-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26133601
6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-4-(2-methylpropyl)-1-propan-2-yl-1,4-diazepan-2-one
CID 45159926

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The IUPAC name of (6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one (CID 26144441) is (6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one is Cc1nn(C)cc1CN1CC(=O)N(CC(C)C)C[C@@H](OCc2c(C)noc2C)C1.
What is the InChIKey of (6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The InChIKey is YXLSCWLMSVVSCC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H33N5O3/c1-14(2)7-26-11-19(28-13-20-16(4)23-29-17(20)5)10-25(12-21(26)27)9-18-8-24(6)22-15(18)3/h8,14,19H,7,9-13H2,1-6H3/t19-/m0/s1.
What are the key properties of (6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one?
(6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one has a molecular weight of 403.53 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26144441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).