5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one

About 5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one

5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one (PubChem CID 143989205) has the molecular formula C29H37FN6O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is 5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name	5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one
PubChem CID	143989205
Molecular Formula	C29H37FN6O5
Molecular Weight	568.65 g/mol
Exact Mass	568.28
IUPAC Name	5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one
SMILES	CC.COc1ccc2c(c1F)C(=O)N(C)C2.NCC1CCCN(C2=Nc3cc(C4NC(=O)NC4=O)oc3C=CC2)C1
InChI	InChI=1S/C17H21N5O3.C10H10FNO2.C2H6/c18-8-10-3-2-6-22(9-10)14-5-1-4-12-11(19-14)7-13(25-12)15-16(23)21-17(24)20-15;1-12-5-6-3-4-7(14-2)9(11)8(6)10(12)13;1-2/h1,4,7,10,15H,2-3,5-6,8-9,18H2,(H2,20,21,23,24);3-4H,5H2,1-2H3;1-2H3
InChIKey	SPJUNELOHNNRCZ-UHFFFAOYSA-N
XLogP	3.72
TPSA	142.50 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	3
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one?

The IUPAC name of 5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one (CID 143989205) is 5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one is CC.COc1ccc2c(c1F)C(=O)N(C)C2.NCC1CCCN(C2=Nc3cc(C4NC(=O)NC4=O)oc3C=CC2)C1.

What is the InChIKey of 5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one?

The InChIKey is SPJUNELOHNNRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3.C10H10FNO2.C2H6/c18-8-10-3-2-6-22(9-10)14-5-1-4-12-11(19-14)7-13(25-12)15-16(23)21-17(24)20-15;1-12-5-6-3-4-7(14-2)9(11)8(6)10(12)13;1-2/h1,4,7,10,15H,2-3,5-6,8-9,18H2,(H2,20,21,23,24);3-4H,5H2,1-2H3;1-2H3.

What are the key properties of 5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one?

5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one has a molecular weight of 568.65 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 143989205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).