18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide

C32H25F2N3O5 — CID 58727406

About 18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide

18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide (PubChem CID 58727406) has the molecular formula C32H25F2N3O5 and a molecular weight of 569.56 g/mol. Its IUPAC name is 18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide.

Molecular Properties

• Compound Name: 18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide
• PubChem CID: 58727406
• Molecular Formula: C32H25F2N3O5
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.18
• IUPAC Name: 18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide
• SMILES: O=C(NCCCN1CCCCC1)c1cn2c3cc4c(=O)c5ccccc5c(=O)c4cc3oc3c(F)c(F)cc(c1=O)c32
• InChI: InChI=1S/C32H25F2N3O5/c33-23-13-21-27-31(26(23)34)42-25-15-20-19(28(38)17-7-2-3-8-18(17)29(20)39)14-24(25)37(27)16-22(30(21)40)32(41)35-9-6-12-36-10-4-1-5-11-36/h2-3,7-8,13-16H,1,4-6,9-12H2,(H,35,41)
• InChIKey: SCSUMVUARMVQIN-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 101.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide?

The IUPAC name of 18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide (CID 58727406) is 18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide.

What is the SMILES notation for 18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide?

The canonical SMILES for 18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide is O=C(NCCCN1CCCCC1)c1cn2c3cc4c(=O)c5ccccc5c(=O)c4cc3oc3c(F)c(F)cc(c1=O)c32.

What is the InChIKey of 18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide?

The InChIKey is SCSUMVUARMVQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N3O5/c33-23-13-21-27-31(26(23)34)42-25-15-20-19(28(38)17-7-2-3-8-18(17)29(20)39)14-24(25)37(27)16-22(30(21)40)32(41)35-9-6-12-36-10-4-1-5-11-36/h2-3,7-8,13-16H,1,4-6,9-12H2,(H,35,41).

What are the key properties of 18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide?

18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide has a molecular weight of 569.56 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18,19-difluoro-5,12,22-trioxo-N-(3-piperidin-1-ylpropyl)-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide is sourced from PubChem (CID 58727406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).