1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione

C22H20ClN3O4 — CID 178099108

IUPAC1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(-c3ccc(N4C(=O)OCCC45CC5)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C22H20ClN3O4/c23-19-16(2-1-3-17(19)25-12-8-18(27)24-20(25)28)14-4-6-15(7-5-14)26-21(29)30-13-11-22(26)9-10-22/h1-7H,8-13H2,(H,24,27,28)
InChIKeyYQUMZRCEPMJITC-UHFFFAOYSA-N
MW425.87 g/mol
LogP4.33
Rot. Bonds3

About 1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 178099108) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID178099108
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(-c3ccc(N4C(=O)OCCC45CC5)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C22H20ClN3O4/c23-19-16(2-1-3-17(19)25-12-8-18(27)24-20(25)28)14-4-6-15(7-5-14)26-21(29)30-13-11-22(26)9-10-22/h1-7H,8-13H2,(H,24,27,28)
InChIKeyYQUMZRCEPMJITC-UHFFFAOYSA-N
XLogP4.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione (CID 178099108) is 1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2cccc(-c3ccc(N4C(=O)OCCC45CC5)cc3)c2Cl)C(=O)N1.
What is the InChIKey of 1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is YQUMZRCEPMJITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c23-19-16(2-1-3-17(19)25-12-8-18(27)24-20(25)28)14-4-6-15(7-5-14)26-21(29)30-13-11-22(26)9-10-22/h1-7H,8-13H2,(H,24,27,28).
What are the key properties of 1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione?
1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 425.87 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178099108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).