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

C27H29FN4O — CID 167289039

IUPAC4-[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
SMILESCC(C)Cc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CN(C)C2)c(F)c1
InChIInChI=1S/C27H29FN4O/c1-15(2)8-16-4-6-18(21(28)9-16)22-10-20-17(11-29-22)5-7-19-23-25(31-24(19)20)27(12-30-26(23)33)13-32(3)14-27/h4,6,9-11,15,31H,5,7-8,12-14H2,1-3H3,(H,30,33)
InChIKeySJRDIRUGJFSELZ-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.11
Rot. Bonds3

About 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

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 (PubChem CID 167289039) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167289039
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name4-[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
SMILESCC(C)Cc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CN(C)C2)c(F)c1
InChIInChI=1S/C27H29FN4O/c1-15(2)8-16-4-6-18(21(28)9-16)22-10-20-17(11-29-22)5-7-19-23-25(31-24(19)20)27(12-30-26(23)33)13-32(3)14-27/h4,6,9-11,15,31H,5,7-8,12-14H2,1-3H3,(H,30,33)
InChIKeySJRDIRUGJFSELZ-UHFFFAOYSA-N
XLogP4.11
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CN(C)C2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is SJRDIRUGJFSELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-15(2)8-16-4-6-18(21(28)9-16)22-10-20-17(11-29-22)5-7-19-23-25(31-24(19)20)27(12-30-26(23)33)13-32(3)14-27/h4,6,9-11,15,31H,5,7-8,12-14H2,1-3H3,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 444.55 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167289039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).