[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid

About [(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid

[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid (PubChem CID 163334271) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is [(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid.

Molecular Properties

Compound Name	[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid
PubChem CID	163334271
Molecular Formula	C23H28FN3O4
Molecular Weight	429.49 g/mol
Exact Mass	429.21
IUPAC Name	[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid
SMILES	Cc1cc(C(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)c2ccc(F)cc2n1.O=CO
InChI	InChI=1S/C22H26FN3O2.CH2O2/c1-13-8-16(15-5-4-14(23)9-19(15)24-13)21(27)26-11-18-17(10-25(2)3)20-6-7-22(18,12-26)28-20;2-1-3/h4-5,8-9,17-18,20H,6-7,10-12H2,1-3H3;1H,(H,2,3)/t17-,18+,20+,22+;/m0./s1
InChIKey	GSDKYPDGVAELPS-IQQQHYEFSA-N
XLogP	2.56
TPSA	82.97 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.49
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid?

The IUPAC name of [(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid (CID 163334271) is [(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid.

What is the SMILES notation for [(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid?

The canonical SMILES for [(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid is Cc1cc(C(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)c2ccc(F)cc2n1.O=CO.

What is the InChIKey of [(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid?

The InChIKey is GSDKYPDGVAELPS-IQQQHYEFSA-N. The full InChI is InChI=1S/C22H26FN3O2.CH2O2/c1-13-8-16(15-5-4-14(23)9-19(15)24-13)21(27)26-11-18-17(10-25(2)3)20-6-7-22(18,12-26)28-20;2-1-3/h4-5,8-9,17-18,20H,6-7,10-12H2,1-3H3;1H,(H,2,3)/t17-,18+,20+,22+;/m0./s1.

What are the key properties of [(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid?

[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid has a molecular weight of 429.49 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid is sourced from PubChem (CID 163334271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).