[3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate

C22H24ClN3O3 — CID 69279402

IUPAC[3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate
SMILESCc1ccccc1CNC(=O)OC1CCC2(CC1)N=C(c1ccc(Cl)cc1)NO2
InChIInChI=1S/C22H24ClN3O3/c1-15-4-2-3-5-17(15)14-24-21(27)28-19-10-12-22(13-11-19)25-20(26-29-22)16-6-8-18(23)9-7-16/h2-9,19H,10-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyJSXNTFXBLPLOLY-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.50
Rot. Bonds4

About [3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate

[3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate (PubChem CID 69279402) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate
PubChem CID69279402
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name[3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate
SMILESCc1ccccc1CNC(=O)OC1CCC2(CC1)N=C(c1ccc(Cl)cc1)NO2
InChIInChI=1S/C22H24ClN3O3/c1-15-4-2-3-5-17(15)14-24-21(27)28-19-10-12-22(13-11-19)25-20(26-29-22)16-6-8-18(23)9-7-16/h2-9,19H,10-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyJSXNTFXBLPLOLY-UHFFFAOYSA-N
XLogP4.50
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate?
The IUPAC name of [3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate (CID 69279402) is [3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate.
What is the SMILES notation for [3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate?
The canonical SMILES for [3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate is Cc1ccccc1CNC(=O)OC1CCC2(CC1)N=C(c1ccc(Cl)cc1)NO2.
What is the InChIKey of [3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate?
The InChIKey is JSXNTFXBLPLOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-15-4-2-3-5-17(15)14-24-21(27)28-19-10-12-22(13-11-19)25-20(26-29-22)16-6-8-18(23)9-7-16/h2-9,19H,10-14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of [3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate?
[3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate has a molecular weight of 413.91 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-[(2-methylphenyl)methyl]carbamate is sourced from PubChem (CID 69279402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).