N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

C103H119F3N18O12 — CID 160924581

About N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (PubChem CID 160924581) has the molecular formula C103H119F3N18O12 and a molecular weight of 1858.19 g/mol. Its IUPAC name is N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

Molecular Properties

• Compound Name: N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
• PubChem CID: 160924581
• Molecular Formula: C103H119F3N18O12
• Molecular Weight: 1858.19 g/mol
• Exact Mass: 1856.92
• IUPAC Name: N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
• SMILES: CC(=O)Cc1ccc2c(c1)/C(=C/c1[nH]c3c(c1C)C(=O)N(CCN1CCCC1)CCC3)C(=O)N2.Cc1c(/C=C2\C(=O)Nc3c(NC=O)cc(F)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3cc(NC(=O)CO)c(F)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCCCC1)CCC2
• InChI: InChI=1S/C27H32N4O3.C26H30FN5O4.C25H28FN5O3.C25H29FN4O2/c1-17(32)14-19-7-8-22-20(15-19)21(26(33)29-22)16-24-18(2)25-23(28-24)6-5-11-31(27(25)34)13-12-30-9-3-4-10-30;1-15-20(12-17-16-11-18(27)22(29-23(34)14-33)13-21(16)30-25(17)35)28-19-5-4-8-32(26(36)24(15)19)10-9-31-6-2-3-7-31;1-15-20(13-18-17-11-16(26)12-21(27-14-32)23(17)29-24(18)33)28-19-5-4-8-31(25(34)22(15)19)10-9-30-6-2-3-7-30;1-16-22(15-19-18-14-17(26)7-8-20(18)28-24(19)31)27-21-6-5-11-30(25(32)23(16)21)13-12-29-9-3-2-4-10-29/h7-8,15-16,28H,3-6,9-14H2,1-2H3,(H,29,33);11-13,28,33H,2-10,14H2,1H3,(H,29,34)(H,30,35);11-14,28H,2-10H2,1H3,(H,27,32)(H,29,33);7-8,14-15,27H,2-6,9-13H2,1H3,(H,28,31)/b21-16-;17-12-;18-13-;19-15-
• InChIKey: SSLZSFLUPQDVPJ-YIZOQOEQSA-N
• XLogP: 12.64
• TPSA: 369.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1858.19
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The IUPAC name of N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (CID 160924581) is N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

What is the SMILES notation for N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The canonical SMILES for N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is CC(=O)Cc1ccc2c(c1)/C(=C/c1[nH]c3c(c1C)C(=O)N(CCN1CCCC1)CCC3)C(=O)N2.Cc1c(/C=C2\C(=O)Nc3c(NC=O)cc(F)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3cc(NC(=O)CO)c(F)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCCCC1)CCC2.

What is the InChIKey of N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The InChIKey is SSLZSFLUPQDVPJ-YIZOQOEQSA-N. The full InChI is InChI=1S/C27H32N4O3.C26H30FN5O4.C25H28FN5O3.C25H29FN4O2/c1-17(32)14-19-7-8-22-20(15-19)21(26(33)29-22)16-24-18(2)25-23(28-24)6-5-11-31(27(25)34)13-12-30-9-3-4-10-30;1-15-20(12-17-16-11-18(27)22(29-23(34)14-33)13-21(16)30-25(17)35)28-19-5-4-8-32(26(36)24(15)19)10-9-31-6-2-3-7-31;1-15-20(13-18-17-11-16(26)12-21(27-14-32)23(17)29-24(18)33)28-19-5-4-8-31(25(34)22(15)19)10-9-30-6-2-3-7-30;1-16-22(15-19-18-14-17(26)7-8-20(18)28-24(19)31)27-21-6-5-11-30(25(32)23(16)21)13-12-29-9-3-2-4-10-29/h7-8,15-16,28H,3-6,9-14H2,1-2H3,(H,29,33);11-13,28,33H,2-10,14H2,1H3,(H,29,34)(H,30,35);11-14,28H,2-10H2,1H3,(H,27,32)(H,29,33);7-8,14-15,27H,2-6,9-13H2,1H3,(H,28,31)/b21-16-;17-12-;18-13-;19-15-.

What are the key properties of N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one has a molecular weight of 1858.19 g/mol, XLogP of 12.64, 22 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 160924581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).