1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione

C23H22ClN3O4 — CID 178098987

IUPAC1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(-c3ccc(N4C(=O)OCCC45CCC5)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C23H22ClN3O4/c24-20-17(3-1-4-18(20)26-13-9-19(28)25-21(26)29)15-5-7-16(8-6-15)27-22(30)31-14-12-23(27)10-2-11-23/h1,3-8H,2,9-14H2,(H,25,28,29)
InChIKeyODCFBCCZTQDYDW-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.72
Rot. Bonds3

About 1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 178098987) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is 1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID178098987
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(-c3ccc(N4C(=O)OCCC45CCC5)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C23H22ClN3O4/c24-20-17(3-1-4-18(20)26-13-9-19(28)25-21(26)29)15-5-7-16(8-6-15)27-22(30)31-14-12-23(27)10-2-11-23/h1,3-8H,2,9-14H2,(H,25,28,29)
InChIKeyODCFBCCZTQDYDW-UHFFFAOYSA-N
XLogP4.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.72
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-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione (CID 178098987) is 1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2cccc(-c3ccc(N4C(=O)OCCC45CCC5)cc3)c2Cl)C(=O)N1.
What is the InChIKey of 1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is ODCFBCCZTQDYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c24-20-17(3-1-4-18(20)26-13-9-19(28)25-21(26)29)15-5-7-16(8-6-15)27-22(30)31-14-12-23(27)10-2-11-23/h1,3-8H,2,9-14H2,(H,25,28,29).
What are the key properties of 1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione?
1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 439.90 g/mol, XLogP of 4.72, 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-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178098987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).