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

C28H25ClN2O3 — CID 69319052

IUPAC[3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-fluoren-9-yl)methanone
SMILESCOc1cc(C2=NOC3(CCN(C(=O)C4c5ccccc5-c5ccccc54)CC3)C2)ccc1Cl
InChIInChI=1S/C28H25ClN2O3/c1-33-25-16-18(10-11-23(25)29)24-17-28(34-30-24)12-14-31(15-13-28)27(32)26-21-8-4-2-6-19(21)20-7-3-5-9-22(20)26/h2-11,16,26H,12-15,17H2,1H3
InChIKeyJZUGLMYLVDRDHK-UHFFFAOYSA-N
MW472.97 g/mol
LogP5.65
Rot. Bonds3

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

[3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-fluoren-9-yl)methanone (PubChem CID 69319052) has the molecular formula C28H25ClN2O3 and a molecular weight of 472.97 g/mol. Its IUPAC name is [3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-fluoren-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-fluoren-9-yl)methanone
PubChem CID69319052
Molecular FormulaC28H25ClN2O3
Molecular Weight472.97 g/mol
Exact Mass472.16
IUPAC Name[3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-fluoren-9-yl)methanone
SMILESCOc1cc(C2=NOC3(CCN(C(=O)C4c5ccccc5-c5ccccc54)CC3)C2)ccc1Cl
InChIInChI=1S/C28H25ClN2O3/c1-33-25-16-18(10-11-23(25)29)24-17-28(34-30-24)12-14-31(15-13-28)27(32)26-21-8-4-2-6-19(21)20-7-3-5-9-22(20)26/h2-11,16,26H,12-15,17H2,1H3
InChIKeyJZUGLMYLVDRDHK-UHFFFAOYSA-N
XLogP5.65
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-fluoren-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-fluoren-9-yl)methanone (CID 69319052) is [3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-fluoren-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-fluoren-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-fluoren-9-yl)methanone is COc1cc(C2=NOC3(CCN(C(=O)C4c5ccccc5-c5ccccc54)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-fluoren-9-yl)methanone?
The InChIKey is JZUGLMYLVDRDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O3/c1-33-25-16-18(10-11-23(25)29)24-17-28(34-30-24)12-14-31(15-13-28)27(32)26-21-8-4-2-6-19(21)20-7-3-5-9-22(20)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-fluoren-9-yl)methanone?
[3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-(9H-fluoren-9-yl)methanone has a molecular weight of 472.97 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-fluoren-9-yl)methanone is sourced from PubChem (CID 69319052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).