(2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone

C28H26N2O2 — CID 110148510

IUPAC(2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CCOCC(Cc2cnc3ccccc3c2)C1
InChIInChI=1S/C28H26N2O2/c31-28(26-12-6-5-11-25(26)23-8-2-1-3-9-23)30-14-15-32-20-22(19-30)16-21-17-24-10-4-7-13-27(24)29-18-21/h1-13,17-18,22H,14-16,19-20H2
InChIKeyQPOPTNUTQRLBJU-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.23
Rot. Bonds4

About (2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone

(2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 110148510) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID110148510
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name(2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CCOCC(Cc2cnc3ccccc3c2)C1
InChIInChI=1S/C28H26N2O2/c31-28(26-12-6-5-11-25(26)23-8-2-1-3-9-23)30-14-15-32-20-22(19-30)16-21-17-24-10-4-7-13-27(24)29-18-21/h1-13,17-18,22H,14-16,19-20H2
InChIKeyQPOPTNUTQRLBJU-UHFFFAOYSA-N
XLogP5.23
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-phenylphenyl)-[6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175661509
[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129456202
(1-phenylcyclopentyl)-[(6R)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124981222
(3-pyrimidin-2-yloxyphenyl)-[(6R)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125026126
[3-(4-methoxyphenyl)-2-methylphenyl]-[3-(quinolin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 132766947
pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125019888
[4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175658039
1-[(6S)-4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 125004091
1-[4-(2-phenylbenzoyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 110150777
[2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989355
pyridazin-4-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124963997
4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid
CID 24892821

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 110148510) is (2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1ccccc1-c1ccccc1)N1CCOCC(Cc2cnc3ccccc3c2)C1.
What is the InChIKey of (2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is QPOPTNUTQRLBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c31-28(26-12-6-5-11-25(26)23-8-2-1-3-9-23)30-14-15-32-20-22(19-30)16-21-17-24-10-4-7-13-27(24)29-18-21/h1-13,17-18,22H,14-16,19-20H2.
What are the key properties of (2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 422.53 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl)-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 110148510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).