(6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane

C28H29N3O2 — CID 124968385

IUPAC(6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane
SMILESc1cncc(COc2ccccc2CN2CCOC[C@@H](Cc3cnc4ccccc4c3)C2)c1
InChIInChI=1S/C28H29N3O2/c1-3-9-27-25(7-1)15-23(17-30-27)14-24-18-31(12-13-32-20-24)19-26-8-2-4-10-28(26)33-21-22-6-5-11-29-16-22/h1-11,15-17,24H,12-14,18-21H2/t24-/m0/s1
InChIKeyJALVGRXCLHCDBB-DEOSSOPVSA-N
MW439.56 g/mol
LogP4.90
Rot. Bonds7

About (6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane

(6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane (PubChem CID 124968385) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane
PubChem CID124968385
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane
SMILESc1cncc(COc2ccccc2CN2CCOC[C@@H](Cc3cnc4ccccc4c3)C2)c1
InChIInChI=1S/C28H29N3O2/c1-3-9-27-25(7-1)15-23(17-30-27)14-24-18-31(12-13-32-20-24)19-26-8-2-4-10-28(26)33-21-22-6-5-11-29-16-22/h1-11,15-17,24H,12-14,18-21H2/t24-/m0/s1
InChIKeyJALVGRXCLHCDBB-DEOSSOPVSA-N
XLogP4.90
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane with MolForge

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Related Compounds

(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane
CID 124992430
(4aR,8aR)-6-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97159786
(6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane
CID 124946584
(6R)-6-(pyrazin-2-ylmethyl)-4-(quinolin-4-ylmethyl)-1,4-oxazepane
CID 124957727
(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-oxazepane
CID 124964887
(6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane
CID 124953603
(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 125016191
4-methyl-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120909460
[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129456202
(6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane
CID 125023104
1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 75439270
3-[[2-[[3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 110149747

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane (CID 124968385) is (6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane is c1cncc(COc2ccccc2CN2CCOC[C@@H](Cc3cnc4ccccc4c3)C2)c1.
What is the InChIKey of (6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane?
The InChIKey is JALVGRXCLHCDBB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-3-9-27-25(7-1)15-23(17-30-27)14-24-18-31(12-13-32-20-24)19-26-8-2-4-10-28(26)33-21-22-6-5-11-29-16-22/h1-11,15-17,24H,12-14,18-21H2/t24-/m0/s1.
What are the key properties of (6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane?
(6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane has a molecular weight of 439.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 124968385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).