3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one

C23H20F2N4O — CID 138978963

IUPAC3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
SMILESCN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4cccc(F)c4)c(F)c3-2)C1
InChIInChI=1S/C23H20F2N4O/c1-29-10-23(11-29)9-27-22(30)17-15-6-5-13-8-26-19(12-3-2-4-14(24)7-12)18(25)16(13)20(15)28-21(17)23/h2-4,7-8,28H,5-6,9-11H2,1H3,(H,27,30)
InChIKeyHZYGUYMZIQSDQB-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.05
Rot. Bonds1

About 3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one

3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one (PubChem CID 138978963) has the molecular formula C23H20F2N4O and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one.

Molecular Properties

Compound Name3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
PubChem CID138978963
Molecular FormulaC23H20F2N4O
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
SMILESCN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4cccc(F)c4)c(F)c3-2)C1
InChIInChI=1S/C23H20F2N4O/c1-29-10-23(11-29)9-27-22(30)17-15-6-5-13-8-26-19(12-3-2-4-14(24)7-12)18(25)16(13)20(15)28-21(17)23/h2-4,7-8,28H,5-6,9-11H2,1H3,(H,27,30)
InChIKeyHZYGUYMZIQSDQB-UHFFFAOYSA-N
XLogP3.05
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one with MolForge

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Related Compounds

3-fluoro-4-(4-methylphenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
CID 166461690
1'-methyl-4-(4-propylphenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 166461534
4-(2-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-12-one
CID 56662943
4-[2-fluoro-4-(2-methylpropyl)phenyl]-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 167289039
4-(6-morpholin-4-yl-3-pyridinyl)spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 59558395
4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
CID 59558634
5-(12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)pyridine-3-carboxylic acid
CID 59558510
tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;4-(3-fluorophenyl)spiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 158742258
tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 157071595
3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 167289083
2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid
CID 66681540
8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid
CID 66684521

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
The IUPAC name of 3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one (CID 138978963) is 3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one.
What is the SMILES notation for 3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
The canonical SMILES for 3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one is CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4cccc(F)c4)c(F)c3-2)C1.
What is the InChIKey of 3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
The InChIKey is HZYGUYMZIQSDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O/c1-29-10-23(11-29)9-27-22(30)17-15-6-5-13-8-26-19(12-3-2-4-14(24)7-12)18(25)16(13)20(15)28-21(17)23/h2-4,7-8,28H,5-6,9-11H2,1H3,(H,27,30).
What are the key properties of 3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one has a molecular weight of 406.44 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one is sourced from PubChem (CID 138978963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).