(6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane

C28H29N3O2 — CID 125023104

IUPAC(6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane
SMILESc1ccc(COc2cccc(CN3CCOC[C@@H](Cc4cccc5cccnc45)C3)c2)nc1
InChIInChI=1S/C28H29N3O2/c1-2-12-29-26(10-1)21-33-27-11-3-6-22(17-27)18-31-14-15-32-20-23(19-31)16-25-8-4-7-24-9-5-13-30-28(24)25/h1-13,17,23H,14-16,18-21H2/t23-/m0/s1
InChIKeyYVNCIUHWKLMRNQ-QHCPKHFHSA-N
MW439.56 g/mol
LogP4.90
Rot. Bonds7

About (6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane

(6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane (PubChem CID 125023104) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane
PubChem CID125023104
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane
SMILESc1ccc(COc2cccc(CN3CCOC[C@@H](Cc4cccc5cccnc45)C3)c2)nc1
InChIInChI=1S/C28H29N3O2/c1-2-12-29-26(10-1)21-33-27-11-3-6-22(17-27)18-31-14-15-32-20-23(19-31)16-25-8-4-7-24-9-5-13-30-28(24)25/h1-13,17,23H,14-16,18-21H2/t23-/m0/s1
InChIKeyYVNCIUHWKLMRNQ-QHCPKHFHSA-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-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane with MolForge

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Related Compounds

6-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 155983978
(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 125016191
(2S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]morpholine-2-carboxylic acid
CID 125438870
(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-oxazepane
CID 124964887
2-[4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 50972913
1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 125020112
2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 126786698
(4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97160029
(3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340328
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132767876
6-(1H-indol-5-ylmethyl)-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 127245807
4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 56872361

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane (CID 125023104) is (6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane is c1ccc(COc2cccc(CN3CCOC[C@@H](Cc4cccc5cccnc45)C3)c2)nc1.
What is the InChIKey of (6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane?
The InChIKey is YVNCIUHWKLMRNQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-2-12-29-26(10-1)21-33-27-11-3-6-22(17-27)18-31-14-15-32-20-23(19-31)16-25-8-4-7-24-9-5-13-30-28(24)25/h1-13,17,23H,14-16,18-21H2/t23-/m0/s1.
What are the key properties of (6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane?
(6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-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-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 125023104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).