methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate

C25H28FN5O3 — CID 140894331

IUPACmethyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCC3(CC2)CNC3)c2ccc3cnn(C)c3c2)c(F)c1
InChIInChI=1S/C25H28FN5O3/c1-29-22-12-20(6-5-18(22)13-28-29)31(14-19-4-3-17(11-21(19)26)23(32)34-2)24(33)30-9-7-25(8-10-30)15-27-16-25/h3-6,11-13,27H,7-10,14-16H2,1-2H3
InChIKeyFYBSWEMWUDHVAB-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.31
Rot. Bonds4

About methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate

methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate (PubChem CID 140894331) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
PubChem CID140894331
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Namemethyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCC3(CC2)CNC3)c2ccc3cnn(C)c3c2)c(F)c1
InChIInChI=1S/C25H28FN5O3/c1-29-22-12-20(6-5-18(22)13-28-29)31(14-19-4-3-17(11-21(19)26)23(32)34-2)24(33)30-9-7-25(8-10-30)15-27-16-25/h3-6,11-13,27H,7-10,14-16H2,1-2H3
InChIKeyFYBSWEMWUDHVAB-UHFFFAOYSA-N
XLogP3.31
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate (CID 140894331) is methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate is COC(=O)c1ccc(CN(C(=O)N2CCC3(CC2)CNC3)c2ccc3cnn(C)c3c2)c(F)c1.
What is the InChIKey of methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate?
The InChIKey is FYBSWEMWUDHVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-29-22-12-20(6-5-18(22)13-28-29)31(14-19-4-3-17(11-21(19)26)23(32)34-2)24(33)30-9-7-25(8-10-30)15-27-16-25/h3-6,11-13,27H,7-10,14-16H2,1-2H3.
What are the key properties of methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate?
methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate has a molecular weight of 465.53 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 140894331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).