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

C23H20FN3O — CID 166461690

IUPAC3-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
SMILESCc1ccc(-c2ncc3c(c2F)-c2[nH]c4c(c2CC3)C(=O)NCC42CC2)cc1
InChIInChI=1S/C23H20FN3O/c1-12-2-4-13(5-3-12)19-18(24)16-14(10-25-19)6-7-15-17-21(27-20(15)16)23(8-9-23)11-26-22(17)28/h2-5,10,27H,6-9,11H2,1H3,(H,26,28)
InChIKeyFQVGIUJJZDZQQY-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.06
Rot. Bonds1

About 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

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 (PubChem CID 166461690) has the molecular formula C23H20FN3O and a molecular weight of 373.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID166461690
Molecular FormulaC23H20FN3O
Molecular Weight373.43 g/mol
Exact Mass373.16
IUPAC Name3-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
SMILESCc1ccc(-c2ncc3c(c2F)-c2[nH]c4c(c2CC3)C(=O)NCC42CC2)cc1
InChIInChI=1S/C23H20FN3O/c1-12-2-4-13(5-3-12)19-18(24)16-14(10-25-19)6-7-15-17-21(27-20(15)16)23(8-9-23)11-26-22(17)28/h2-5,10,27H,6-9,11H2,1H3,(H,26,28)
InChIKeyFQVGIUJJZDZQQY-UHFFFAOYSA-N
XLogP4.06
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
2-[3-(methylamino)pyrrolidin-1-yl]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)benzonitrile
CID 143745807
1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]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 56666416
4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]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 89209008
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
2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 170262730
1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,6,11(16)-tetraene-15,3'-azetidine]-4,12-dione
CID 143745781

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ncc3c(c2F)-c2[nH]c4c(c2CC3)C(=O)NCC42CC2)cc1.
What is the InChIKey of 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?
The InChIKey is FQVGIUJJZDZQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O/c1-12-2-4-13(5-3-12)19-18(24)16-14(10-25-19)6-7-15-17-21(27-20(15)16)23(8-9-23)11-26-22(17)28/h2-5,10,27H,6-9,11H2,1H3,(H,26,28).
What are the key properties of 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?
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 has a molecular weight of 373.43 g/mol, XLogP of 4.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166461690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).