8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C21H27ClN2O4 — CID 172669863

IUPAC8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(Cl)cc1C(=O)N1CCC2(CC1)CC(CN1CCOCC1)OC2=O
InChIInChI=1S/C21H27ClN2O4/c1-15-2-3-16(22)12-18(15)19(25)24-6-4-21(5-7-24)13-17(28-20(21)26)14-23-8-10-27-11-9-23/h2-3,12,17H,4-11,13-14H2,1H3
InChIKeyWJGZZFSFDBAMSG-UHFFFAOYSA-N
MW406.91 g/mol
LogP2.52
Rot. Bonds3

About 8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172669863) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is 8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172669863
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(Cl)cc1C(=O)N1CCC2(CC1)CC(CN1CCOCC1)OC2=O
InChIInChI=1S/C21H27ClN2O4/c1-15-2-3-16(22)12-18(15)19(25)24-6-4-21(5-7-24)13-17(28-20(21)26)14-23-8-10-27-11-9-23/h2-3,12,17H,4-11,13-14H2,1H3
InChIKeyWJGZZFSFDBAMSG-UHFFFAOYSA-N
XLogP2.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172669863) is 8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(Cl)cc1C(=O)N1CCC2(CC1)CC(CN1CCOCC1)OC2=O.
What is the InChIKey of 8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is WJGZZFSFDBAMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4/c1-15-2-3-16(22)12-18(15)19(25)24-6-4-21(5-7-24)13-17(28-20(21)26)14-23-8-10-27-11-9-23/h2-3,12,17H,4-11,13-14H2,1H3.
What are the key properties of 8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 406.91 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172669863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).