3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C24H28N4O5 — CID 45159042

IUPAC3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCC(C)CN1CC(OCc2ccccn2)CN(C(=O)Cn2c(=O)oc3ccccc32)CC1=O
InChIInChI=1S/C24H28N4O5/c1-17(2)11-26-12-19(32-16-18-7-5-6-10-25-18)13-27(14-22(26)29)23(30)15-28-20-8-3-4-9-21(20)33-24(28)31/h3-10,17,19H,11-16H2,1-2H3
InChIKeyFJZYIJULRPATHC-UHFFFAOYSA-N
MW452.51 g/mol
LogP1.90
Rot. Bonds7

About 3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 45159042) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID45159042
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCC(C)CN1CC(OCc2ccccn2)CN(C(=O)Cn2c(=O)oc3ccccc32)CC1=O
InChIInChI=1S/C24H28N4O5/c1-17(2)11-26-12-19(32-16-18-7-5-6-10-25-18)13-27(14-22(26)29)23(30)15-28-20-8-3-4-9-21(20)33-24(28)31/h3-10,17,19H,11-16H2,1-2H3
InChIKeyFJZYIJULRPATHC-UHFFFAOYSA-N
XLogP1.90
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45160008
1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45159397
(6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 29151362
(6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26138532
1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45159435
1-benzyl-6-(pyridin-2-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one
CID 45159490
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
(6S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(2S,4S)-2-propan-2-yloxane-4-carbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 51900921
(6S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(2S,4R)-2-propan-2-yloxane-4-carbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 51900920
3-[2-oxo-2-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-benzoxazol-2-one
CID 146080679
3-[2-[(3S)-3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 100654309
(6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26223323

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 45159042) is 3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is CC(C)CN1CC(OCc2ccccn2)CN(C(=O)Cn2c(=O)oc3ccccc32)CC1=O.
What is the InChIKey of 3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is FJZYIJULRPATHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-17(2)11-26-12-19(32-16-18-7-5-6-10-25-18)13-27(14-22(26)29)23(30)15-28-20-8-3-4-9-21(20)33-24(28)31/h3-10,17,19H,11-16H2,1-2H3.
What are the key properties of 3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 452.51 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 45159042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).