N-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C22H22BrN3O3 — CID 90996808

IUPACN-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1ccccc1)C1=CC2(CCN(C(=O)c3ccc(Br)cc3)CC2)ON1
InChIInChI=1S/C22H22BrN3O3/c23-18-8-6-17(7-9-18)21(28)26-12-10-22(11-13-26)14-19(25-29-22)20(27)24-15-16-4-2-1-3-5-16/h1-9,14,25H,10-13,15H2,(H,24,27)
InChIKeyLGLBZAAYNXOJTO-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.16
Rot. Bonds4

About N-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 90996808) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID90996808
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC NameN-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1ccccc1)C1=CC2(CCN(C(=O)c3ccc(Br)cc3)CC2)ON1
InChIInChI=1S/C22H22BrN3O3/c23-18-8-6-17(7-9-18)21(28)26-12-10-22(11-13-26)14-19(25-29-22)20(27)24-15-16-4-2-1-3-5-16/h1-9,14,25H,10-13,15H2,(H,24,27)
InChIKeyLGLBZAAYNXOJTO-UHFFFAOYSA-N
XLogP3.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 90996808) is N-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCc1ccccc1)C1=CC2(CCN(C(=O)c3ccc(Br)cc3)CC2)ON1.
What is the InChIKey of N-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is LGLBZAAYNXOJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c23-18-8-6-17(7-9-18)21(28)26-12-10-22(11-13-26)14-19(25-29-22)20(27)24-15-16-4-2-1-3-5-16/h1-9,14,25H,10-13,15H2,(H,24,27).
What are the key properties of N-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 456.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 90996808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).