1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C28H27F3N4O3S — CID 171574987

IUPAC1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1cc2nccc(-c3cc(C(F)(F)F)cc4c3N([C@H]3CNC5(CCC5)C3)CCO4)c2s1
InChIInChI=1S/C28H27F3N4O3S/c29-28(30,31)16-10-20(25-22(11-16)38-9-8-34(25)17-13-27(33-14-17)5-1-6-27)19-4-7-32-21-12-18(39-26(19)21)15-35-23(36)2-3-24(35)37/h4,7,10-12,17,33H,1-3,5-6,8-9,13-15H2/t17-/m1/s1
InChIKeyDSGRQTYFABSIED-QGZVFWFLSA-N
MW556.61 g/mol
LogP5.11
Rot. Bonds4

About 1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 171574987) has the molecular formula C28H27F3N4O3S and a molecular weight of 556.61 g/mol. Its IUPAC name is 1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID171574987
Molecular FormulaC28H27F3N4O3S
Molecular Weight556.61 g/mol
Exact Mass556.18
IUPAC Name1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1cc2nccc(-c3cc(C(F)(F)F)cc4c3N([C@H]3CNC5(CCC5)C3)CCO4)c2s1
InChIInChI=1S/C28H27F3N4O3S/c29-28(30,31)16-10-20(25-22(11-16)38-9-8-34(25)17-13-27(33-14-17)5-1-6-27)19-4-7-32-21-12-18(39-26(19)21)15-35-23(36)2-3-24(35)37/h4,7,10-12,17,33H,1-3,5-6,8-9,13-15H2/t17-/m1/s1
InChIKeyDSGRQTYFABSIED-QGZVFWFLSA-N
XLogP5.11
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 171574987) is 1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1Cc1cc2nccc(-c3cc(C(F)(F)F)cc4c3N([C@H]3CNC5(CCC5)C3)CCO4)c2s1.
What is the InChIKey of 1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is DSGRQTYFABSIED-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H27F3N4O3S/c29-28(30,31)16-10-20(25-22(11-16)38-9-8-34(25)17-13-27(33-14-17)5-1-6-27)19-4-7-32-21-12-18(39-26(19)21)15-35-23(36)2-3-24(35)37/h4,7,10-12,17,33H,1-3,5-6,8-9,13-15H2/t17-/m1/s1.
What are the key properties of 1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 556.61 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 171574987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).