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

C22H20FN5O — CID 56669833

IUPAC4-(3-fluorophenyl)-1'-methylspiro[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
SMILESCN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4cccc(F)c4)nc3-2)C1
InChIInChI=1S/C22H20FN5O/c1-28-10-22(11-28)9-25-21(29)16-15-6-5-13-8-24-20(12-3-2-4-14(23)7-12)27-17(13)18(15)26-19(16)22/h2-4,7-8,26H,5-6,9-11H2,1H3,(H,25,29)
InChIKeyGVYMKFWWTKMJSR-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.30
Rot. Bonds1

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

4-(3-fluorophenyl)-1'-methylspiro[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 (PubChem CID 56669833) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1'-methylspiro[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.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1'-methylspiro[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
PubChem CID56669833
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name4-(3-fluorophenyl)-1'-methylspiro[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
SMILESCN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4cccc(F)c4)nc3-2)C1
InChIInChI=1S/C22H20FN5O/c1-28-10-22(11-28)9-25-21(29)16-15-6-5-13-8-24-20(12-3-2-4-14(23)7-12)27-17(13)18(15)26-19(16)22/h2-4,7-8,26H,5-6,9-11H2,1H3,(H,25,29)
InChIKeyGVYMKFWWTKMJSR-UHFFFAOYSA-N
XLogP2.30
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 11347930
N-(4-{4-oxo-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-2-yl}pyrimidin-2-yl)benzamide
CID 11404817
2-(2-aminopyrimidin-4-yl)-7,7-diethyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
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CID 25190899
2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one
CID 42646698
Btk-IN-15
CID 164887528
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2-(2-aminopyrimidin-4-yl)-7,7-dimethyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1'-methylspiro[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?
The IUPAC name of 4-(3-fluorophenyl)-1'-methylspiro[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 56669833) is 4-(3-fluorophenyl)-1'-methylspiro[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.
What is the SMILES notation for 4-(3-fluorophenyl)-1'-methylspiro[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?
The canonical SMILES for 4-(3-fluorophenyl)-1'-methylspiro[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 is CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4cccc(F)c4)nc3-2)C1.
What is the InChIKey of 4-(3-fluorophenyl)-1'-methylspiro[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?
The InChIKey is GVYMKFWWTKMJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-28-10-22(11-28)9-25-21(29)16-15-6-5-13-8-24-20(12-3-2-4-14(23)7-12)27-17(13)18(15)26-19(16)22/h2-4,7-8,26H,5-6,9-11H2,1H3,(H,25,29).
What are the key properties of 4-(3-fluorophenyl)-1'-methylspiro[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?
4-(3-fluorophenyl)-1'-methylspiro[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 has a molecular weight of 389.43 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-1'-methylspiro[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 is sourced from PubChem (CID 56669833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).