[3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone

C28H25ClN2O4 — CID 69279815

IUPAC[3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone
SMILESCOc1cc(C2=NOC3(CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)C2)ccc1Cl
InChIInChI=1S/C28H25ClN2O4/c1-33-25-16-18(10-11-21(25)29)22-17-28(35-30-22)12-14-31(15-13-28)27(32)26-19-6-2-4-8-23(19)34-24-9-5-3-7-20(24)26/h2-11,16,26H,12-15,17H2,1H3
InChIKeyWYKMVUMEXYDBNA-UHFFFAOYSA-N
MW488.97 g/mol
LogP5.77
Rot. Bonds3

About [3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone

[3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 69279815) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is [3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone
PubChem CID69279815
Molecular FormulaC28H25ClN2O4
Molecular Weight488.97 g/mol
Exact Mass488.15
IUPAC Name[3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone
SMILESCOc1cc(C2=NOC3(CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)C2)ccc1Cl
InChIInChI=1S/C28H25ClN2O4/c1-33-25-16-18(10-11-21(25)29)22-17-28(35-30-22)12-14-31(15-13-28)27(32)26-19-6-2-4-8-23(19)34-24-9-5-3-7-20(24)26/h2-11,16,26H,12-15,17H2,1H3
InChIKeyWYKMVUMEXYDBNA-UHFFFAOYSA-N
XLogP5.77
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.97
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone (CID 69279815) is [3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone is COc1cc(C2=NOC3(CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)C2)ccc1Cl.
What is the InChIKey of [3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is WYKMVUMEXYDBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c1-33-25-16-18(10-11-21(25)29)22-17-28(35-30-22)12-14-31(15-13-28)27(32)26-19-6-2-4-8-23(19)34-24-9-5-3-7-20(24)26/h2-11,16,26H,12-15,17H2,1H3.
What are the key properties of [3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone?
[3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 488.97 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 69279815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).