5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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

C20H17FN4O4 — CID 134816158

IUPAC5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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
SMILESNc1ccc2c(c1)Oc1c(N3CC[C@H](N)C3)c(F)cc3c(=O)c(C(=O)O)cn-2c13
InChIInChI=1S/C20H17FN4O4/c21-13-6-11-16-19(17(13)24-4-3-10(23)7-24)29-15-5-9(22)1-2-14(15)25(16)8-12(18(11)26)20(27)28/h1-2,5-6,8,10H,3-4,7,22-23H2,(H,27,28)/t10-/m0/s1
InChIKeyVQQUXURSDIAWIJ-JTQLQIEISA-N
MW396.38 g/mol
LogP2.05
Rot. Bonds2

About 5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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

5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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 134816158) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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 Name5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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 CID134816158
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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
SMILESNc1ccc2c(c1)Oc1c(N3CC[C@H](N)C3)c(F)cc3c(=O)c(C(=O)O)cn-2c13
InChIInChI=1S/C20H17FN4O4/c21-13-6-11-16-19(17(13)24-4-3-10(23)7-24)29-15-5-9(22)1-2-14(15)25(16)8-12(18(11)26)20(27)28/h1-2,5-6,8,10H,3-4,7,22-23H2,(H,27,28)/t10-/m0/s1
InChIKeyVQQUXURSDIAWIJ-JTQLQIEISA-N
XLogP2.05
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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 5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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 134816158) is 5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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 5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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 5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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 Nc1ccc2c(c1)Oc1c(N3CC[C@H](N)C3)c(F)cc3c(=O)c(C(=O)O)cn-2c13.
What is the InChIKey of 5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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 VQQUXURSDIAWIJ-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17FN4O4/c21-13-6-11-16-19(17(13)24-4-3-10(23)7-24)29-15-5-9(22)1-2-14(15)25(16)8-12(18(11)26)20(27)28/h1-2,5-6,8,10H,3-4,7,22-23H2,(H,27,28)/t10-/m0/s1.
What are the key properties of 5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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?
5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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 396.38 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-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 134816158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).