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

C21H20Cl3N3O2 — CID 69318265

IUPACN-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=NOC2(CCN(c3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C21H20Cl3N3O2/c22-15-3-1-14(2-4-15)13-25-20(28)19-12-21(29-26-19)7-9-27(10-8-21)16-5-6-17(23)18(24)11-16/h1-6,11H,7-10,12-13H2,(H,25,28)
InChIKeyKSGWWRFBTRUXJK-UHFFFAOYSA-N
MW452.77 g/mol
LogP5.08
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 69318265) has the molecular formula C21H20Cl3N3O2 and a molecular weight of 452.77 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID69318265
Molecular FormulaC21H20Cl3N3O2
Molecular Weight452.77 g/mol
Exact Mass451.06
IUPAC NameN-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=NOC2(CCN(c3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C21H20Cl3N3O2/c22-15-3-1-14(2-4-15)13-25-20(28)19-12-21(29-26-19)7-9-27(10-8-21)16-5-6-17(23)18(24)11-16/h1-6,11H,7-10,12-13H2,(H,25,28)
InChIKeyKSGWWRFBTRUXJK-UHFFFAOYSA-N
XLogP5.08
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 69318265) is N-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is O=C(NCc1ccc(Cl)cc1)C1=NOC2(CCN(c3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is KSGWWRFBTRUXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N3O2/c22-15-3-1-14(2-4-15)13-25-20(28)19-12-21(29-26-19)7-9-27(10-8-21)16-5-6-17(23)18(24)11-16/h1-6,11H,7-10,12-13H2,(H,25,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 452.77 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 69318265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).