16-[3-(1-aminocyclopropyl)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

C23H20FN3O4 — CID 19961953

IUPAC16-[3-(1-aminocyclopropyl)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
SMILESNC1(C2CCN(c3c(F)cn4c(=O)c(C(=O)O)cc5c4c3-c3ccccc3O5)C2)CC1
InChIInChI=1S/C23H20FN3O4/c24-15-11-27-20-17(9-14(21(27)28)22(29)30)31-16-4-2-1-3-13(16)18(20)19(15)26-8-5-12(10-26)23(25)6-7-23/h1-4,9,11-12H,5-8,10,25H2,(H,29,30)
InChIKeyBIEGHUKELUUYKH-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.23
Rot. Bonds3

About 16-[3-(1-aminocyclopropyl)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-(1-aminocyclopropyl)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 19961953) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 16-[3-(1-aminocyclopropyl)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-(1-aminocyclopropyl)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 CID19961953
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name16-[3-(1-aminocyclopropyl)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
SMILESNC1(C2CCN(c3c(F)cn4c(=O)c(C(=O)O)cc5c4c3-c3ccccc3O5)C2)CC1
InChIInChI=1S/C23H20FN3O4/c24-15-11-27-20-17(9-14(21(27)28)22(29)30)31-16-4-2-1-3-13(16)18(20)19(15)26-8-5-12(10-26)23(25)6-7-23/h1-4,9,11-12H,5-8,10,25H2,(H,29,30)
InChIKeyBIEGHUKELUUYKH-UHFFFAOYSA-N
XLogP3.23
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 16-[3-(1-aminocyclopropyl)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-(1-aminocyclopropyl)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-(1-aminocyclopropyl)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 19961953) is 16-[3-(1-aminocyclopropyl)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-(1-aminocyclopropyl)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-(1-aminocyclopropyl)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 NC1(C2CCN(c3c(F)cn4c(=O)c(C(=O)O)cc5c4c3-c3ccccc3O5)C2)CC1.
What is the InChIKey of 16-[3-(1-aminocyclopropyl)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 BIEGHUKELUUYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c24-15-11-27-20-17(9-14(21(27)28)22(29)30)31-16-4-2-1-3-13(16)18(20)19(15)26-8-5-12(10-26)23(25)6-7-23/h1-4,9,11-12H,5-8,10,25H2,(H,29,30).
What are the key properties of 16-[3-(1-aminocyclopropyl)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-(1-aminocyclopropyl)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 421.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(1-aminocyclopropyl)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 19961953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).