10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride

C20H17ClFN3O4 — CID 45263679

IUPAC10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride
SMILESCl.N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2ccccc2-4)C1
InChIInChI=1S/C20H16FN3O4.ClH/c21-13-7-11-16-19(17(13)23-6-5-10(22)8-23)28-15-4-2-1-3-14(15)24(16)9-12(18(11)25)20(26)27;/h1-4,7,9-10H,5-6,8,22H2,(H,26,27);1H/t10-;/m0./s1
InChIKeyFXKLYIWWASXRDO-PPHPATTJSA-N
MW417.82 g/mol
LogP2.89
Rot. Bonds2

About 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride

10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride (PubChem CID 45263679) has the molecular formula C20H17ClFN3O4 and a molecular weight of 417.82 g/mol. Its IUPAC name is 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride
PubChem CID45263679
Molecular FormulaC20H17ClFN3O4
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride
SMILESCl.N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2ccccc2-4)C1
InChIInChI=1S/C20H16FN3O4.ClH/c21-13-7-11-16-19(17(13)23-6-5-10(22)8-23)28-15-4-2-1-3-14(15)24(16)9-12(18(11)25)20(26)27;/h1-4,7,9-10H,5-6,8,22H2,(H,26,27);1H/t10-;/m0./s1
InChIKeyFXKLYIWWASXRDO-PPHPATTJSA-N
XLogP2.89
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride?
The IUPAC name of 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride (CID 45263679) is 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride.
What is the SMILES notation for 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride?
The canonical SMILES for 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride is Cl.N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2ccccc2-4)C1.
What is the InChIKey of 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride?
The InChIKey is FXKLYIWWASXRDO-PPHPATTJSA-N. The full InChI is InChI=1S/C20H16FN3O4.ClH/c21-13-7-11-16-19(17(13)23-6-5-10(22)8-23)28-15-4-2-1-3-14(15)24(16)9-12(18(11)25)20(26)27;/h1-4,7,9-10H,5-6,8,22H2,(H,26,27);1H/t10-;/m0./s1.
What are the key properties of 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride?
10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride has a molecular weight of 417.82 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride is sourced from PubChem (CID 45263679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).