methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate

C36H35F2N3O6 — CID 160527774

IUPACmethyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CC3(COC3)C2)c2ccccc2)c(F)c1.COC(=O)c1ccc(CNc2ccccc2)c(F)c1
InChIInChI=1S/C21H21FN2O4.C15H14FNO2/c1-27-19(25)15-7-8-16(18(22)9-15)10-24(17-5-3-2-4-6-17)20(26)23-11-21(12-23)13-28-14-21;1-19-15(18)11-7-8-12(14(16)9-11)10-17-13-5-3-2-4-6-13/h2-9H,10-14H2,1H3;2-9,17H,10H2,1H3
InChIKeyQVDCAQZSHPOERV-UHFFFAOYSA-N
MW643.69 g/mol
LogP6.30
Rot. Bonds8

About methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate

methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate (PubChem CID 160527774) has the molecular formula C36H35F2N3O6 and a molecular weight of 643.69 g/mol. Its IUPAC name is methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate
PubChem CID160527774
Molecular FormulaC36H35F2N3O6
Molecular Weight643.69 g/mol
Exact Mass643.25
IUPAC Namemethyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CC3(COC3)C2)c2ccccc2)c(F)c1.COC(=O)c1ccc(CNc2ccccc2)c(F)c1
InChIInChI=1S/C21H21FN2O4.C15H14FNO2/c1-27-19(25)15-7-8-16(18(22)9-15)10-24(17-5-3-2-4-6-17)20(26)23-11-21(12-23)13-28-14-21;1-19-15(18)11-7-8-12(14(16)9-11)10-17-13-5-3-2-4-6-13/h2-9H,10-14H2,1H3;2-9,17H,10H2,1H3
InChIKeyQVDCAQZSHPOERV-UHFFFAOYSA-N
XLogP6.30
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.69
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate with MolForge

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Related Compounds

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
CID 159197172
methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate
CID 161302937
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate
CID 162265897
methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 159433799
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894690
methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 140894064
tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 140894904
tert-butyl 2-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 158588457
methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 140894958
2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
CID 134584064

Frequently Asked Questions

What is the IUPAC name of methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate?
The IUPAC name of methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate (CID 160527774) is methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CC3(COC3)C2)c2ccccc2)c(F)c1.COC(=O)c1ccc(CNc2ccccc2)c(F)c1.
What is the InChIKey of methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate?
The InChIKey is QVDCAQZSHPOERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4.C15H14FNO2/c1-27-19(25)15-7-8-16(18(22)9-15)10-24(17-5-3-2-4-6-17)20(26)23-11-21(12-23)13-28-14-21;1-19-15(18)11-7-8-12(14(16)9-11)10-17-13-5-3-2-4-6-13/h2-9H,10-14H2,1H3;2-9,17H,10H2,1H3.
What are the key properties of methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate?
methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate has a molecular weight of 643.69 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate is sourced from PubChem (CID 160527774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).