7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

C41H52FN3O9 — CID 155809097

About 7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (PubChem CID 155809097) has the molecular formula C41H52FN3O9 and a molecular weight of 749.88 g/mol. Its IUPAC name is 7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
• PubChem CID: 155809097
• Molecular Formula: C41H52FN3O9
• Molecular Weight: 749.88 g/mol
• Exact Mass: 749.37
• IUPAC Name: 7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
• SMILES: C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1CC(C1=CCOC1=O)N1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)CN3C2CC2)CC1
• InChI: InChI=1S/C41H52FN3O9/c1-23-6-9-35-40(4,12-10-36(54-25(3)47)41(35,5)22-53-24(2)46)30(23)19-32(27-11-17-52-39(27)51)43-13-15-44(16-14-43)34-20-33-28(18-31(34)42)37(48)29(38(49)50)21-45(33)26-7-8-26/h11,18,20,26,29-30,32,35-36H,1,6-10,12-17,19,21-22H2,2-5H3,(H,49,50)/t29?,30-,32?,35+,36-,40+,41+/m1/s1
• InChIKey: ZVGYKYNZHODARR-SOKMAFJQSA-N
• XLogP: 4.94
• TPSA: 142.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.88
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (CID 155809097) is 7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1CC(C1=CCOC1=O)N1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)CN3C2CC2)CC1.

What is the InChIKey of 7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The InChIKey is ZVGYKYNZHODARR-SOKMAFJQSA-N. The full InChI is InChI=1S/C41H52FN3O9/c1-23-6-9-35-40(4,12-10-36(54-25(3)47)41(35,5)22-53-24(2)46)30(23)19-32(27-11-17-52-39(27)51)43-13-15-44(16-14-43)34-20-33-28(18-31(34)42)37(48)29(38(49)50)21-45(33)26-7-8-26/h11,18,20,26,29-30,32,35-36H,1,6-10,12-17,19,21-22H2,2-5H3,(H,49,50)/t29?,30-,32?,35+,36-,40+,41+/m1/s1.

What are the key properties of 7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid has a molecular weight of 749.88 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is sourced from PubChem (CID 155809097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).