N-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

C22H22F2N4O6 — CID 11993471

IUPACN-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CC2(CCN(C(=O)Nc3cc(F)ccc3F)CC2)OC1=O
InChIInChI=1S/C22H22F2N4O6/c1-33-19-5-3-16(28(31)32)10-14(19)12-27-13-22(34-21(27)30)6-8-26(9-7-22)20(29)25-18-11-15(23)2-4-17(18)24/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29)
InChIKeyODWIKHAWZVKRDU-UHFFFAOYSA-N
MW476.44 g/mol
LogP3.90
Rot. Bonds5

About N-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

N-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 11993471) has the molecular formula C22H22F2N4O6 and a molecular weight of 476.44 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID11993471
Molecular FormulaC22H22F2N4O6
Molecular Weight476.44 g/mol
Exact Mass476.15
IUPAC NameN-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CC2(CCN(C(=O)Nc3cc(F)ccc3F)CC2)OC1=O
InChIInChI=1S/C22H22F2N4O6/c1-33-19-5-3-16(28(31)32)10-14(19)12-27-13-22(34-21(27)30)6-8-26(9-7-22)20(29)25-18-11-15(23)2-4-17(18)24/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29)
InChIKeyODWIKHAWZVKRDU-UHFFFAOYSA-N
XLogP3.90
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate
CID 68979389
2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
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3-[(3,4-difluorophenyl)methyl]-N-(3-methoxyphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 15942086
4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide
CID 17148609
N-(2-methoxy-5-nitrophenyl)pyrrolidine-1-carboxamide
CID 47191407
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054
N-(2,5-difluorophenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 70764179
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 56773501
N-(5-chloro-2-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436466
N-(2,5-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 7519487
N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3871737
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (CID 11993471) is N-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is COc1ccc([N+](=O)[O-])cc1CN1CC2(CCN(C(=O)Nc3cc(F)ccc3F)CC2)OC1=O.
What is the InChIKey of N-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is ODWIKHAWZVKRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O6/c1-33-19-5-3-16(28(31)32)10-14(19)12-27-13-22(34-21(27)30)6-8-26(9-7-22)20(29)25-18-11-15(23)2-4-17(18)24/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29).
What are the key properties of N-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
N-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 476.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-3-[(2-methoxy-5-nitrophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 11993471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).