[3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone

C26H24ClNO2 — CID 121146566

IUPAC[3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H24ClNO2/c27-20-14-12-18(13-15-20)19-7-5-6-16-28(17-19)26(29)25-21-8-1-3-10-23(21)30-24-11-4-2-9-22(24)25/h1-4,8-15,19,25H,5-7,16-17H2
InChIKeyQPNMMRVALNJVBM-UHFFFAOYSA-N
MW417.94 g/mol
LogP6.37
Rot. Bonds2

About [3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone

[3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 121146566) has the molecular formula C26H24ClNO2 and a molecular weight of 417.94 g/mol. Its IUPAC name is [3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID121146566
Molecular FormulaC26H24ClNO2
Molecular Weight417.94 g/mol
Exact Mass417.15
IUPAC Name[3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H24ClNO2/c27-20-14-12-18(13-15-20)19-7-5-6-16-28(17-19)26(29)25-21-8-1-3-10-23(21)30-24-11-4-2-9-22(24)25/h1-4,8-15,19,25H,5-7,16-17H2
InChIKeyQPNMMRVALNJVBM-UHFFFAOYSA-N
XLogP6.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone
CID 121146440
(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146494
[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(9H-xanthen-9-yl)methanone
CID 51120867
[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469
3-(4-chlorophenyl)-N-cyclopentylazepane-1-carboxamide
CID 121146751
(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 99876758
(4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone
CID 17164721
(4-cyclobutyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone
CID 131703888
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455
(4-methylpiperidin-1-yl)-[1-(9H-xanthene-9-carbonyl)piperidin-4-yl]methanone
CID 55950323
[3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
CID 121105783
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 121146584

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone (CID 121146566) is [3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone is O=C(C1c2ccccc2Oc2ccccc21)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of [3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is QPNMMRVALNJVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO2/c27-20-14-12-18(13-15-20)19-7-5-6-16-28(17-19)26(29)25-21-8-1-3-10-23(21)30-24-11-4-2-9-22(24)25/h1-4,8-15,19,25H,5-7,16-17H2.
What are the key properties of [3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone?
[3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 417.94 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 121146566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).