3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide

C22H21Cl3N4O3 — CID 91103998

IUPAC3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)ON1
InChIInChI=1S/C22H21Cl3N4O3/c23-15-3-1-14(2-4-15)13-26-20(30)19-12-22(32-28-19)7-9-29(10-8-22)21(31)27-16-5-6-17(24)18(25)11-16/h1-6,11-12,28H,7-10,13H2,(H,26,30)(H,27,31)
InChIKeyLGXGLDNCUUBDRL-UHFFFAOYSA-N
MW495.79 g/mol
LogP4.75
Rot. Bonds4

About 3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide

3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide (PubChem CID 91103998) has the molecular formula C22H21Cl3N4O3 and a molecular weight of 495.79 g/mol. Its IUPAC name is 3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide.

Molecular Properties

Compound Name3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
PubChem CID91103998
Molecular FormulaC22H21Cl3N4O3
Molecular Weight495.79 g/mol
Exact Mass494.07
IUPAC Name3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)ON1
InChIInChI=1S/C22H21Cl3N4O3/c23-15-3-1-14(2-4-15)13-26-20(30)19-12-22(32-28-19)7-9-29(10-8-22)21(31)27-16-5-6-17(24)18(25)11-16/h1-6,11-12,28H,7-10,13H2,(H,26,30)(H,27,31)
InChIKeyLGXGLDNCUUBDRL-UHFFFAOYSA-N
XLogP4.75
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.79
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
The IUPAC name of 3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide (CID 91103998) is 3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide.
What is the SMILES notation for 3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
The canonical SMILES for 3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide is O=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)ON1.
What is the InChIKey of 3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
The InChIKey is LGXGLDNCUUBDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4O3/c23-15-3-1-14(2-4-15)13-26-20(30)19-12-22(32-28-19)7-9-29(10-8-22)21(31)27-16-5-6-17(24)18(25)11-16/h1-6,11-12,28H,7-10,13H2,(H,26,30)(H,27,31).
What are the key properties of 3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide has a molecular weight of 495.79 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide is sourced from PubChem (CID 91103998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).