4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

C21H27N3O4 — CID 45160008

IUPAC4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESCc1occc1C(=O)N1CC(=O)N(CC(C)C)CC(OCc2ccccn2)C1
InChIInChI=1S/C21H27N3O4/c1-15(2)10-23-11-18(28-14-17-6-4-5-8-22-17)12-24(13-20(23)25)21(26)19-7-9-27-16(19)3/h4-9,15,18H,10-14H2,1-3H3
InChIKeyRNCWPJRYWAAEIH-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.51
Rot. Bonds6

About 4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45160008) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45160008
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESCc1occc1C(=O)N1CC(=O)N(CC(C)C)CC(OCc2ccccn2)C1
InChIInChI=1S/C21H27N3O4/c1-15(2)10-23-11-18(28-14-17-6-4-5-8-22-17)12-24(13-20(23)25)21(26)19-7-9-27-16(19)3/h4-9,15,18H,10-14H2,1-3H3
InChIKeyRNCWPJRYWAAEIH-UHFFFAOYSA-N
XLogP2.51
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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
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-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26144470
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45159435
4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45163715
(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 26226027
methyl 3-[4-(3-methylfuran-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
CID 45163631
4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45164965
(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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (CID 45160008) is 4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is Cc1occc1C(=O)N1CC(=O)N(CC(C)C)CC(OCc2ccccn2)C1.
What is the InChIKey of 4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is RNCWPJRYWAAEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-15(2)10-23-11-18(28-14-17-6-4-5-8-22-17)12-24(13-20(23)25)21(26)19-7-9-27-16(19)3/h4-9,15,18H,10-14H2,1-3H3.
What are the key properties of 4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 385.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45160008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).