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

C21H22FN3O3 — CID 91004027

IUPAC[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
SMILESCc1ccc(C2=CC3(CCN(OC(=O)Nc4ccccc4F)CC3)ON2)cc1
InChIInChI=1S/C21H22FN3O3/c1-15-6-8-16(9-7-15)19-14-21(28-24-19)10-12-25(13-11-21)27-20(26)23-18-5-3-2-4-17(18)22/h2-9,14,24H,10-13H2,1H3,(H,23,26)
InChIKeyLBEYUFVGPIGATR-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.01
Rot. Bonds3

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

[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate (PubChem CID 91004027) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
PubChem CID91004027
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
SMILESCc1ccc(C2=CC3(CCN(OC(=O)Nc4ccccc4F)CC3)ON2)cc1
InChIInChI=1S/C21H22FN3O3/c1-15-6-8-16(9-7-15)19-14-21(28-24-19)10-12-25(13-11-21)27-20(26)23-18-5-3-2-4-17(18)22/h2-9,14,24H,10-13H2,1H3,(H,23,26)
InChIKeyLBEYUFVGPIGATR-UHFFFAOYSA-N
XLogP4.01
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2(3H)-Oxazolone, 4-(4-fluorophenyl)-5-(2-(4-phenyl-1-piperazinyl)ethyl)-
CID 3040746
2(3H)-Oxazolone, 4-(4-fluorophenyl)-5-(2-(4-(3-methylphenyl)-1-piperazinyl)ethyl)-
CID 3078362
2(3H)-Oxazolone, 4-(4-fluorophenyl)-5-(2-(4-(2-methylphenyl)-1-piperazinyl)ethyl)-, monohydrochloride
CID 3078360
4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one
CID 3078361
4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one
CID 3078392
Tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162647853
Tert-butyl 4-[4-[(3-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162671272
Tert-butyl 4-[4-[(4-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162673496
tert-butyl 4-[3-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate
CID 10340826
tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate
CID 10430993
tert-butyl N-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]carbamate
CID 58483513
tert-butyl N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]carbamate
CID 67186601

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate?
The IUPAC name of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate (CID 91004027) is [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate.
What is the SMILES notation for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate?
The canonical SMILES for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate is Cc1ccc(C2=CC3(CCN(OC(=O)Nc4ccccc4F)CC3)ON2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate?
The InChIKey is LBEYUFVGPIGATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-15-6-8-16(9-7-15)19-14-21(28-24-19)10-12-25(13-11-21)27-20(26)23-18-5-3-2-4-17(18)22/h2-9,14,24H,10-13H2,1H3,(H,23,26).
What are the key properties of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate?
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate has a molecular weight of 383.42 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate is sourced from PubChem (CID 91004027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).