1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
C31H38FN5O3 — CID 157086521
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1CN(c1nc(OCC3CCCN3C)nc3c1CCC1(COCc4cccc(F)c41)C3)C2
InChIInChI=1S/C31H38FN5O3/c1-3-27(38)37-21-9-10-22(37)16-36(15-21)29-24-11-12-31(19-39-17-20-6-4-8-25(32)28(20)31)14-26(24)33-30(34-29)40-18-23-7-5-13-35(23)2/h3-4,6,8,21-23H,1,5,7,9-19H2,2H3
InChIKeyAEDNPSUDTFXMCP-UHFFFAOYSA-N
MW547.68 g/mol
LogP3.41
Rot. Bonds5
About 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 157086521) has the molecular formula C31H38FN5O3 and a molecular weight of 547.68 g/mol. Its IUPAC name is 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one |
|---|---|
| PubChem CID | 157086521 |
| Molecular Formula | C31H38FN5O3 |
| Molecular Weight | 547.68 g/mol |
| Exact Mass | 547.30 |
| IUPAC Name | 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one |
| SMILES | C=CC(=O)N1C2CCC1CN(c1nc(OCC3CCCN3C)nc3c1CCC1(COCc4cccc(F)c41)C3)C2 |
| InChI | InChI=1S/C31H38FN5O3/c1-3-27(38)37-21-9-10-22(37)16-36(15-21)29-24-11-12-31(19-39-17-20-6-4-8-25(32)28(20)31)14-26(24)33-30(34-29)40-18-23-7-5-13-35(23)2/h3-4,6,8,21-23H,1,5,7,9-19H2,2H3 |
| InChIKey | AEDNPSUDTFXMCP-UHFFFAOYSA-N |
| XLogP | 3.41 |
| TPSA | 71.03 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 40 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 547.68 |
| LogP ≤ 5 | 3.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 157086521) is 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1CN(c1nc(OCC3CCCN3C)nc3c1CCC1(COCc4cccc(F)c41)C3)C2.
What is the InChIKey of 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is AEDNPSUDTFXMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O3/c1-3-27(38)37-21-9-10-22(37)16-36(15-21)29-24-11-12-31(19-39-17-20-6-4-8-25(32)28(20)31)14-26(24)33-30(34-29)40-18-23-7-5-13-35(23)2/h3-4,6,8,21-23H,1,5,7,9-19H2,2H3.
What are the key properties of 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 547.68 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 157086521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157086521 — identifiers, structure, computed properties (public domain)
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