17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one

C26H27N5O2 — CID 59558586

IUPAC17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
SMILESCN1CCOc2cc(-c3cc4c(cn3)CCc3c5c(n(C)c3-4)CC3(CNC3)NC5=O)ccc21
InChIInChI=1S/C26H27N5O2/c1-30-7-8-33-22-9-15(4-6-20(22)30)19-10-18-16(12-28-19)3-5-17-23-21(31(2)24(17)18)11-26(13-27-14-26)29-25(23)32/h4,6,9-10,12,27H,3,5,7-8,11,13-14H2,1-2H3,(H,29,32)
InChIKeyLGSMTTKHLIGZEI-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.31
Rot. Bonds1

About 17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one

17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one (PubChem CID 59558586) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one.

Molecular Properties

Compound Name17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
PubChem CID59558586
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
SMILESCN1CCOc2cc(-c3cc4c(cn3)CCc3c5c(n(C)c3-4)CC3(CNC3)NC5=O)ccc21
InChIInChI=1S/C26H27N5O2/c1-30-7-8-33-22-9-15(4-6-20(22)30)19-10-18-16(12-28-19)3-5-17-23-21(31(2)24(17)18)11-26(13-27-14-26)29-25(23)32/h4,6,9-10,12,27H,3,5,7-8,11,13-14H2,1-2H3,(H,29,32)
InChIKeyLGSMTTKHLIGZEI-UHFFFAOYSA-N
XLogP2.31
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one?
The IUPAC name of 17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one (CID 59558586) is 17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one.
What is the SMILES notation for 17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one?
The canonical SMILES for 17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one is CN1CCOc2cc(-c3cc4c(cn3)CCc3c5c(n(C)c3-4)CC3(CNC3)NC5=O)ccc21.
What is the InChIKey of 17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one?
The InChIKey is LGSMTTKHLIGZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-30-7-8-33-22-9-15(4-6-20(22)30)19-10-18-16(12-28-19)3-5-17-23-21(31(2)24(17)18)11-26(13-27-14-26)29-25(23)32/h4,6,9-10,12,27H,3,5,7-8,11,13-14H2,1-2H3,(H,29,32).
What are the key properties of 17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one?
17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one has a molecular weight of 441.54 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one is sourced from PubChem (CID 59558586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).