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

C21H22ClN3O3 — CID 91533229

IUPAC[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)ON1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C21H22ClN3O3/c22-18-8-6-17(7-9-18)19-14-21(28-24-19)10-12-25(13-11-21)27-20(26)23-15-16-4-2-1-3-5-16/h1-9,14,24H,10-13,15H2,(H,23,26)
InChIKeyIQFCXXMTWNBBLH-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.89
Rot. Bonds4

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

[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate (PubChem CID 91533229) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate
PubChem CID91533229
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)ON1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C21H22ClN3O3/c22-18-8-6-17(7-9-18)19-14-21(28-24-19)10-12-25(13-11-21)27-20(26)23-15-16-4-2-1-3-5-16/h1-9,14,24H,10-13,15H2,(H,23,26)
InChIKeyIQFCXXMTWNBBLH-UHFFFAOYSA-N
XLogP3.89
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate
CID 91037811
[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 91289968
[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate
CID 69278491
3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90721275
3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90735819
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-(4-chlorophenyl)carbamate
CID 90783803
[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-cyclohexylcarbamate
CID 90784345
N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90795742
3-(4-Chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90822069
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-cyclohexylcarbamate
CID 90829383
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-(2-phenylethyl)carbamate
CID 90854688
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate
CID 90913185

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate?
The IUPAC name of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate (CID 91533229) is [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate.
What is the SMILES notation for [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate?
The canonical SMILES for [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate is O=C(NCc1ccccc1)ON1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1.
What is the InChIKey of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate?
The InChIKey is IQFCXXMTWNBBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-18-8-6-17(7-9-18)19-14-21(28-24-19)10-12-25(13-11-21)27-20(26)23-15-16-4-2-1-3-5-16/h1-9,14,24H,10-13,15H2,(H,23,26).
What are the key properties of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate?
[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate has a molecular weight of 399.88 g/mol, XLogP of 3.89, 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-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate is sourced from PubChem (CID 91533229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).