(2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine

C27H30FN5O6 — CID 143989696

About (2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine

(2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine (PubChem CID 143989696) has the molecular formula C27H30FN5O6 and a molecular weight of 539.56 g/mol. Its IUPAC name is (2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine.

Molecular Properties

• Compound Name: (2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine
• PubChem CID: 143989696
• Molecular Formula: C27H30FN5O6
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.22
• IUPAC Name: (2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine
• SMILES: CNC1CC1.CN[C@](CN1Cc2ccc(OC)c(F)c2C1=O)(C(=O)NC=O)c1cc2c(o1)C=C(C=O)C=NC2
• InChI: InChI=1S/C23H21FN4O6.C4H9N/c1-25-23(22(32)27-12-30,18-6-15-8-26-7-13(10-29)5-17(15)34-18)11-28-9-14-3-4-16(33-2)20(24)19(14)21(28)31;1-5-4-2-3-4/h3-7,10,12,25H,8-9,11H2,1-2H3,(H,27,30,32);4-5H,2-3H2,1H3/t23-;/m0./s1
• InChIKey: ICOXARFKFICZKF-BQAIUKQQSA-N
• XLogP: 1.31
• TPSA: 142.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine?

The IUPAC name of (2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine (CID 143989696) is (2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine.

What is the SMILES notation for (2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine?

The canonical SMILES for (2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine is CNC1CC1.CN[C@](CN1Cc2ccc(OC)c(F)c2C1=O)(C(=O)NC=O)c1cc2c(o1)C=C(C=O)C=NC2.

What is the InChIKey of (2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine?

The InChIKey is ICOXARFKFICZKF-BQAIUKQQSA-N. The full InChI is InChI=1S/C23H21FN4O6.C4H9N/c1-25-23(22(32)27-12-30,18-6-15-8-26-7-13(10-29)5-17(15)34-18)11-28-9-14-3-4-16(33-2)20(24)19(14)21(28)31;1-5-4-2-3-4/h3-7,10,12,25H,8-9,11H2,1-2H3,(H,27,30,32);4-5H,2-3H2,1H3/t23-;/m0./s1.

What are the key properties of (2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine?

(2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine has a molecular weight of 539.56 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-formyl-2-(7-formyl-4H-furo[3,2-c]azepin-2-yl)-2-(methylamino)propanamide;N-methylcyclopropanamine is sourced from PubChem (CID 143989696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).