2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

C24H27FN4O3 — CID 25114266

About 2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (PubChem CID 25114266) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
• PubChem CID: 25114266
• Molecular Formula: C24H27FN4O3
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.21
• IUPAC Name: 2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
• SMILES: Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCOCC1)CCC2
• InChI: InChI=1S/C24H27FN4O3/c1-15-21(14-18-17-13-16(25)4-5-19(17)27-23(18)30)26-20-3-2-6-29(24(31)22(15)20)8-7-28-9-11-32-12-10-28/h4-5,13-14,26H,2-3,6-12H2,1H3,(H,27,30)/b18-14-
• InChIKey: GRDPLDYSIKQSRC-JXAWBTAJSA-N
• XLogP: 2.68
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The IUPAC name of 2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (CID 25114266) is 2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

What is the SMILES notation for 2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The canonical SMILES for 2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCOCC1)CCC2.

What is the InChIKey of 2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The InChIKey is GRDPLDYSIKQSRC-JXAWBTAJSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-15-21(14-18-17-13-16(25)4-5-19(17)27-23(18)30)26-20-3-2-6-29(24(31)22(15)20)8-7-28-9-11-32-12-10-28/h4-5,13-14,26H,2-3,6-12H2,1H3,(H,27,30)/b18-14-.

What are the key properties of 2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one has a molecular weight of 438.50 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 25114266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).