(6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

C26H29N3O4 — CID 29151362

IUPAC(6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@@H](OCc2ccccn2)CN(C(=O)c2ccc(-c3ccco3)cc2)CC1=O
InChIInChI=1S/C26H29N3O4/c1-19(2)14-28-15-23(33-18-22-6-3-4-12-27-22)16-29(17-25(28)30)26(31)21-10-8-20(9-11-21)24-7-5-13-32-24/h3-13,19,23H,14-18H2,1-2H3/t23-/m1/s1
InChIKeyKYDKSXSVOULLJO-HSZRJFAPSA-N
MW447.54 g/mol
LogP3.87
Rot. Bonds7

About (6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

(6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 29151362) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
PubChem CID29151362
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@@H](OCc2ccccn2)CN(C(=O)c2ccc(-c3ccco3)cc2)CC1=O
InChIInChI=1S/C26H29N3O4/c1-19(2)14-28-15-23(33-18-22-6-3-4-12-27-22)16-29(17-25(28)30)26(31)21-10-8-20(9-11-21)24-7-5-13-32-24/h3-13,19,23H,14-18H2,1-2H3/t23-/m1/s1
InChIKeyKYDKSXSVOULLJO-HSZRJFAPSA-N
XLogP3.87
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one with MolForge

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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
(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
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
(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
(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 26226027
1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45159435
(6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 26222081
(6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26146329
4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45164965
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (CID 29151362) is (6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is CC(C)CN1C[C@@H](OCc2ccccn2)CN(C(=O)c2ccc(-c3ccco3)cc2)CC1=O.
What is the InChIKey of (6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is KYDKSXSVOULLJO-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-19(2)14-28-15-23(33-18-22-6-3-4-12-27-22)16-29(17-25(28)30)26(31)21-10-8-20(9-11-21)24-7-5-13-32-24/h3-13,19,23H,14-18H2,1-2H3/t23-/m1/s1.
What are the key properties of (6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
(6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 447.54 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 29151362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).