16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid

C23H22FN3O4 — CID 19961954

IUPAC16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid
SMILESCC(C)(N)C1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc4c3c2-c2ccccc2O4)C1
InChIInChI=1S/C23H22FN3O4/c1-23(2,25)12-7-8-26(10-12)19-15(24)11-27-20-17(9-14(21(27)28)22(29)30)31-16-6-4-3-5-13(16)18(19)20/h3-6,9,11-12H,7-8,10,25H2,1-2H3,(H,29,30)
InChIKeyDMRNJYITOPHJBV-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.47
Rot. Bonds3

About 16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid

16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid (PubChem CID 19961954) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid.

Molecular Properties

Compound Name16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid
PubChem CID19961954
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid
SMILESCC(C)(N)C1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc4c3c2-c2ccccc2O4)C1
InChIInChI=1S/C23H22FN3O4/c1-23(2,25)12-7-8-26(10-12)19-15(24)11-27-20-17(9-14(21(27)28)22(29)30)31-16-6-4-3-5-13(16)18(19)20/h3-6,9,11-12H,7-8,10,25H2,1-2H3,(H,29,30)
InChIKeyDMRNJYITOPHJBV-UHFFFAOYSA-N
XLogP3.47
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid?
The IUPAC name of 16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid (CID 19961954) is 16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid.
What is the SMILES notation for 16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid?
The canonical SMILES for 16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid is CC(C)(N)C1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc4c3c2-c2ccccc2O4)C1.
What is the InChIKey of 16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid?
The InChIKey is DMRNJYITOPHJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-23(2,25)12-7-8-26(10-12)19-15(24)11-27-20-17(9-14(21(27)28)22(29)30)31-16-6-4-3-5-13(16)18(19)20/h3-6,9,11-12H,7-8,10,25H2,1-2H3,(H,29,30).
What are the key properties of 16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid?
16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid has a molecular weight of 423.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid is sourced from PubChem (CID 19961954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).