N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione

C27H31N5O6 — CID 143989330

About N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione

N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 143989330) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 143989330
• Molecular Formula: C27H31N5O6
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.23
• IUPAC Name: N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: CC1=NCc2cc(CC3NC(=O)NC3=O)oc2C=C1.COc1ccc2c(c1)C(=O)N(C)C2.O=CNC1CC1
• InChI: InChI=1S/C13H13N3O3.C10H11NO2.C4H7NO/c1-7-2-3-11-8(6-14-7)4-9(19-11)5-10-12(17)16-13(18)15-10;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12;6-3-5-4-1-2-4/h2-4,10H,5-6H2,1H3,(H2,15,16,17,18);3-5H,6H2,1-2H3;3-4H,1-2H2,(H,5,6)
• InChIKey: WWSBDSDUAGEVKG-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 142.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione (CID 143989330) is N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione is CC1=NCc2cc(CC3NC(=O)NC3=O)oc2C=C1.COc1ccc2c(c1)C(=O)N(C)C2.O=CNC1CC1.

What is the InChIKey of N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is WWSBDSDUAGEVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3.C10H11NO2.C4H7NO/c1-7-2-3-11-8(6-14-7)4-9(19-11)5-10-12(17)16-13(18)15-10;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12;6-3-5-4-1-2-4/h2-4,10H,5-6H2,1H3,(H2,15,16,17,18);3-5H,6H2,1-2H3;3-4H,1-2H2,(H,5,6).

What are the key properties of N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione?

N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 521.57 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropylformamide;6-methoxy-2-methyl-3H-isoindol-1-one;5-[(6-methyl-4H-furo[3,2-c]azepin-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143989330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).