4-(3-fluorophenyl)-1'-methylspiro[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

C23H20FN3O2 — CID 56679980

IUPAC4-(3-fluorophenyl)-1'-methylspiro[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
SMILESCN1CC2(CNC(=O)c3c2oc2c3CCc3cnc(-c4cccc(F)c4)cc3-2)C1
InChIInChI=1S/C23H20FN3O2/c1-27-11-23(12-27)10-26-22(28)19-16-6-5-14-9-25-18(13-3-2-4-15(24)7-13)8-17(14)20(16)29-21(19)23/h2-4,7-9H,5-6,10-12H2,1H3,(H,26,28)
InChIKeyDQUDFEQAGMVDDO-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.17
Rot. Bonds1

About 4-(3-fluorophenyl)-1'-methylspiro[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

4-(3-fluorophenyl)-1'-methylspiro[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 (PubChem CID 56679980) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1'-methylspiro[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.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1'-methylspiro[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
PubChem CID56679980
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name4-(3-fluorophenyl)-1'-methylspiro[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
SMILESCN1CC2(CNC(=O)c3c2oc2c3CCc3cnc(-c4cccc(F)c4)cc3-2)C1
InChIInChI=1S/C23H20FN3O2/c1-27-11-23(12-27)10-26-22(28)19-16-6-5-14-9-25-18(13-3-2-4-15(24)7-13)8-17(14)20(16)29-21(19)23/h2-4,7-9H,5-6,10-12H2,1H3,(H,26,28)
InChIKeyDQUDFEQAGMVDDO-UHFFFAOYSA-N
XLogP3.17
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-fluorophenyl)-1'-methylspiro[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1'-methylspiro[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?
The IUPAC name of 4-(3-fluorophenyl)-1'-methylspiro[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 56679980) is 4-(3-fluorophenyl)-1'-methylspiro[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.
What is the SMILES notation for 4-(3-fluorophenyl)-1'-methylspiro[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?
The canonical SMILES for 4-(3-fluorophenyl)-1'-methylspiro[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 is CN1CC2(CNC(=O)c3c2oc2c3CCc3cnc(-c4cccc(F)c4)cc3-2)C1.
What is the InChIKey of 4-(3-fluorophenyl)-1'-methylspiro[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?
The InChIKey is DQUDFEQAGMVDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2/c1-27-11-23(12-27)10-26-22(28)19-16-6-5-14-9-25-18(13-3-2-4-15(24)7-13)8-17(14)20(16)29-21(19)23/h2-4,7-9H,5-6,10-12H2,1H3,(H,26,28).
What are the key properties of 4-(3-fluorophenyl)-1'-methylspiro[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?
4-(3-fluorophenyl)-1'-methylspiro[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 has a molecular weight of 389.43 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-1'-methylspiro[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 is sourced from PubChem (CID 56679980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).