10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid

C20H15FN4O6 — CID 134346935

About 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid

10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid (PubChem CID 134346935) has the molecular formula C20H15FN4O6 and a molecular weight of 426.36 g/mol. Its IUPAC name is 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid.

Molecular Properties

• Compound Name: 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid
• PubChem CID: 134346935
• Molecular Formula: C20H15FN4O6
• Molecular Weight: 426.36 g/mol
• Exact Mass: 426.10
• IUPAC Name: 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid
• SMILES: N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc([N+](=O)[O-])ccc2-4)C1
• InChI: InChI=1S/C20H15FN4O6/c21-13-6-11-16-19(17(13)23-4-3-9(22)7-23)31-15-5-10(25(29)30)1-2-14(15)24(16)8-12(18(11)26)20(27)28/h1-2,5-6,8-9H,3-4,7,22H2,(H,27,28)/t9-/m0/s1
• InChIKey: MDXFAQWIWGBZRL-VIFPVBQESA-N
• XLogP: 2.38
• TPSA: 140.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.36
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?

The IUPAC name of 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid (CID 134346935) is 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid.

What is the SMILES notation for 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?

The canonical SMILES for 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid is N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc([N+](=O)[O-])ccc2-4)C1.

What is the InChIKey of 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?

The InChIKey is MDXFAQWIWGBZRL-VIFPVBQESA-N. The full InChI is InChI=1S/C20H15FN4O6/c21-13-6-11-16-19(17(13)23-4-3-9(22)7-23)31-15-5-10(25(29)30)1-2-14(15)24(16)8-12(18(11)26)20(27)28/h1-2,5-6,8-9H,3-4,7,22H2,(H,27,28)/t9-/m0/s1.

What are the key properties of 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?

10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid has a molecular weight of 426.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid is sourced from PubChem (CID 134346935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).