[4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone

C29H34N2O3 — CID 175658039

IUPAC[4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C)cc(C2(C(=O)N3CCOCC(Cc4cnc5ccccc5c4)C3)CCOCC2)c1
InChIInChI=1S/C29H34N2O3/c1-21-13-22(2)15-26(14-21)29(7-10-33-11-8-29)28(32)31-9-12-34-20-24(19-31)16-23-17-25-5-3-4-6-27(25)30-18-23/h3-6,13-15,17-18,24H,7-12,16,19-20H2,1-2H3
InChIKeyCVQMZMYYPGUEGE-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.62
Rot. Bonds4

About [4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone

[4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 175658039) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is [4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID175658039
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name[4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C)cc(C2(C(=O)N3CCOCC(Cc4cnc5ccccc5c4)C3)CCOCC2)c1
InChIInChI=1S/C29H34N2O3/c1-21-13-22(2)15-26(14-21)29(7-10-33-11-8-29)28(32)31-9-12-34-20-24(19-31)16-23-17-25-5-3-4-6-27(25)30-18-23/h3-6,13-15,17-18,24H,7-12,16,19-20H2,1-2H3
InChIKeyCVQMZMYYPGUEGE-UHFFFAOYSA-N
XLogP4.62
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

(1-phenylcyclopentyl)-[(6R)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124981222
[4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124955083
[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 125009095
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 155984439
[4-(4-methylphenyl)oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 155984432
(2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110148510
[4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149466
[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129456202
(3-pyrimidin-2-yloxyphenyl)-[(6R)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125026126
[4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125006077
[4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125000761
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 132779737

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 175658039) is [4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1cc(C)cc(C2(C(=O)N3CCOCC(Cc4cnc5ccccc5c4)C3)CCOCC2)c1.
What is the InChIKey of [4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is CVQMZMYYPGUEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-21-13-22(2)15-26(14-21)29(7-10-33-11-8-29)28(32)31-9-12-34-20-24(19-31)16-23-17-25-5-3-4-6-27(25)30-18-23/h3-6,13-15,17-18,24H,7-12,16,19-20H2,1-2H3.
What are the key properties of [4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 458.60 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 175658039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).