methyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate

C17H16F2N2O3 — CID 126638411

IUPACmethyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCC(F)(F)CC1
InChIInChI=1S/C17H16F2N2O3/c1-23-15(22)12-8-11-14(21-12)10-2-7-20-9-13(10)24-16(11)3-5-17(18,19)6-4-16/h2,7-9,21H,3-6H2,1H3
InChIKeyAFDBINJZTPZLIL-UHFFFAOYSA-N
MW334.32 g/mol
LogP3.66
Rot. Bonds1

About methyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate

methyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate (PubChem CID 126638411) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is methyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate.

Molecular Properties

Compound Namemethyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate
PubChem CID126638411
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Namemethyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCC(F)(F)CC1
InChIInChI=1S/C17H16F2N2O3/c1-23-15(22)12-8-11-14(21-12)10-2-7-20-9-13(10)24-16(11)3-5-17(18,19)6-4-16/h2,7-9,21H,3-6H2,1H3
InChIKeyAFDBINJZTPZLIL-UHFFFAOYSA-N
XLogP3.66
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate?
The IUPAC name of methyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate (CID 126638411) is methyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate.
What is the SMILES notation for methyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate?
The canonical SMILES for methyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate is COC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCC(F)(F)CC1.
What is the InChIKey of methyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate?
The InChIKey is AFDBINJZTPZLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c1-23-15(22)12-8-11-14(21-12)10-2-7-20-9-13(10)24-16(11)3-5-17(18,19)6-4-16/h2,7-9,21H,3-6H2,1H3.
What are the key properties of methyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate?
methyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate has a molecular weight of 334.32 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4',4'-difluorospiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxylate is sourced from PubChem (CID 126638411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).