5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione

C37H38FN7O5 — CID 162766087

IUPAC5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)C(CC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)N1
InChIInChI=1S/C37H38FN7O5/c38-31-26(28-16-24(46)15-21-5-1-2-6-25(21)28)9-10-27-32(31)40-36(50-20-37-11-3-13-44(37)14-4-12-37)41-33(27)43-18-22-7-8-23(19-43)45(22)30(47)17-29-34(48)42-35(49)39-29/h1-2,5-6,9-10,15-16,22-23,29,46H,3-4,7-8,11-14,17-20H2,(H2,39,42,48,49)
InChIKeyYXDFLOMYINCIKY-UHFFFAOYSA-N
MW679.75 g/mol
LogP4.08
Rot. Bonds7

About 5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione

5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 162766087) has the molecular formula C37H38FN7O5 and a molecular weight of 679.75 g/mol. Its IUPAC name is 5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione
PubChem CID162766087
Molecular FormulaC37H38FN7O5
Molecular Weight679.75 g/mol
Exact Mass679.29
IUPAC Name5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)C(CC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)N1
InChIInChI=1S/C37H38FN7O5/c38-31-26(28-16-24(46)15-21-5-1-2-6-25(21)28)9-10-27-32(31)40-36(50-20-37-11-3-13-44(37)14-4-12-37)41-33(27)43-18-22-7-8-23(19-43)45(22)30(47)17-29-34(48)42-35(49)39-29/h1-2,5-6,9-10,15-16,22-23,29,46H,3-4,7-8,11-14,17-20H2,(H2,39,42,48,49)
InChIKeyYXDFLOMYINCIKY-UHFFFAOYSA-N
XLogP4.08
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.75
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione with MolForge

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Related Compounds

8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 166628526
US11453683, Example 441
CID 156125293
US11453683, Example 433
CID 156125355
US11453683, Example 434
CID 156125356
US20230339981, Example 24
CID 169315002
US20230339981, Example 27
CID 169315008
US20230339981, Example 52
CID 169315325
US20230339981, Example 128
CID 169315568
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 168297877
US20230348495, Example 16
CID 156405105
US20230339981, Example 50
CID 169315145
(1S,4S)-5-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 171731513

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione (CID 162766087) is 5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione is O=C1NC(=O)C(CC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)N1.
What is the InChIKey of 5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The InChIKey is YXDFLOMYINCIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN7O5/c38-31-26(28-16-24(46)15-21-5-1-2-6-25(21)28)9-10-27-32(31)40-36(50-20-37-11-3-13-44(37)14-4-12-37)41-33(27)43-18-22-7-8-23(19-43)45(22)30(47)17-29-34(48)42-35(49)39-29/h1-2,5-6,9-10,15-16,22-23,29,46H,3-4,7-8,11-14,17-20H2,(H2,39,42,48,49).
What are the key properties of 5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione?
5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 679.75 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 162766087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).