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

C31H33FN4O6 — CID 53345528

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

benzoic acid;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-2-morpholin-4-ylethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (PubChem CID 53345528) has the molecular formula C31H33FN4O6 and a molecular weight of 576.63 g/mol. Its IUPAC name is benzoic acid;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-2-morpholin-4-ylethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

Molecular Properties

• Compound Name: benzoic acid;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-2-morpholin-4-ylethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
• PubChem CID: 53345528
• Molecular Formula: C31H33FN4O6
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.24
• IUPAC Name: benzoic acid;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-2-morpholin-4-ylethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
• SMILES: Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)N1CCOCC1)CCC2.O=C(O)c1ccccc1
• InChI: InChI=1S/C24H27FN4O4.C7H6O2/c1-14-20(12-17-16-11-15(25)4-5-18(16)27-23(17)31)26-19-3-2-6-29(24(32)22(14)19)13-21(30)28-7-9-33-10-8-28;8-7(9)6-4-2-1-3-5-6/h4-5,11-12,21,26,30H,2-3,6-10,13H2,1H3,(H,27,31);1-5H,(H,8,9)/b17-12-;/t21-;/m0./s1
• InChIKey: XHNVZYJWZKZXSS-YHCWPKCSSA-N
• XLogP: 3.38
• TPSA: 135.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzoic acid;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-2-morpholin-4-ylethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (CID 53345528) is benzoic acid;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-2-morpholin-4-ylethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

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

The canonical SMILES for benzoic acid;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-2-morpholin-4-ylethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)N1CCOCC1)CCC2.O=C(O)c1ccccc1.

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

The InChIKey is XHNVZYJWZKZXSS-YHCWPKCSSA-N. The full InChI is InChI=1S/C24H27FN4O4.C7H6O2/c1-14-20(12-17-16-11-15(25)4-5-18(16)27-23(17)31)26-19-3-2-6-29(24(32)22(14)19)13-21(30)28-7-9-33-10-8-28;8-7(9)6-4-2-1-3-5-6/h4-5,11-12,21,26,30H,2-3,6-10,13H2,1H3,(H,27,31);1-5H,(H,8,9)/b17-12-;/t21-;/m0./s1.

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

benzoic acid;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-2-morpholin-4-ylethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one has a molecular weight of 576.63 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzoic acid;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-2-morpholin-4-ylethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 53345528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).