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

C25H29FN4O2 — CID 86702105

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

1-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 86702105) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

• Compound Name: 1-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
• PubChem CID: 86702105
• Molecular Formula: C25H29FN4O2
• Molecular Weight: 436.53 g/mol
• Exact Mass: 436.23
• IUPAC Name: 1-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
• SMILES: Cc1cn(C=C2C(=O)Nc3ccc(F)cc32)c2c1C(=O)N(CCN1CCCCC1)CCC2
• InChI: InChI=1S/C25H29FN4O2/c1-17-15-30(16-20-19-14-18(26)7-8-21(19)27-24(20)31)22-6-5-11-29(25(32)23(17)22)13-12-28-9-3-2-4-10-28/h7-8,14-16H,2-6,9-13H2,1H3,(H,27,31)
• InChIKey: NCCMJBXTZDLQSX-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.53
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
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 1-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?

The IUPAC name of 1-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (CID 86702105) is 1-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.

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

The canonical SMILES for 1-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is Cc1cn(C=C2C(=O)Nc3ccc(F)cc32)c2c1C(=O)N(CCN1CCCCC1)CCC2.

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

The InChIKey is NCCMJBXTZDLQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-17-15-30(16-20-19-14-18(26)7-8-21(19)27-24(20)31)22-6-5-11-29(25(32)23(17)22)13-12-28-9-3-2-4-10-28/h7-8,14-16H,2-6,9-13H2,1H3,(H,27,31).

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

1-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 436.53 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 86702105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).