(1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid

C21H19FN2O5 — CID 139216109

IUPAC(1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C(=O)N3c4ccc(F)cc4[C@@H](N4CCCC4=O)C[C@H]3[C@]23C=C[C@H]1O3
InChIInChI=1S/C21H19FN2O5/c22-10-3-4-12-11(8-10)13(23-7-1-2-16(23)25)9-15-21-6-5-14(29-21)17(20(27)28)18(21)19(26)24(12)15/h3-6,8,13-15,17-18H,1-2,7,9H2,(H,27,28)/t13-,14+,15-,17+,18-,21+/m0/s1
InChIKeyBNOKTFADYWOBQQ-KOZSZOBCSA-N
MW398.39 g/mol
LogP1.63
Rot. Bonds2

About (1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid

(1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid (PubChem CID 139216109) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is (1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid
PubChem CID139216109
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name(1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C(=O)N3c4ccc(F)cc4[C@@H](N4CCCC4=O)C[C@H]3[C@]23C=C[C@H]1O3
InChIInChI=1S/C21H19FN2O5/c22-10-3-4-12-11(8-10)13(23-7-1-2-16(23)25)9-15-21-6-5-14(29-21)17(20(27)28)18(21)19(26)24(12)15/h3-6,8,13-15,17-18H,1-2,7,9H2,(H,27,28)/t13-,14+,15-,17+,18-,21+/m0/s1
InChIKeyBNOKTFADYWOBQQ-KOZSZOBCSA-N
XLogP1.63
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid?
The IUPAC name of (1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid (CID 139216109) is (1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid.
What is the SMILES notation for (1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid?
The canonical SMILES for (1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid is O=C(O)[C@H]1[C@H]2C(=O)N3c4ccc(F)cc4[C@@H](N4CCCC4=O)C[C@H]3[C@]23C=C[C@H]1O3.
What is the InChIKey of (1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid?
The InChIKey is BNOKTFADYWOBQQ-KOZSZOBCSA-N. The full InChI is InChI=1S/C21H19FN2O5/c22-10-3-4-12-11(8-10)13(23-7-1-2-16(23)25)9-15-21-6-5-14(29-21)17(20(27)28)18(21)19(26)24(12)15/h3-6,8,13-15,17-18H,1-2,7,9H2,(H,27,28)/t13-,14+,15-,17+,18-,21+/m0/s1.
What are the key properties of (1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid?
(1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid has a molecular weight of 398.39 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,13R,14S,15R)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid is sourced from PubChem (CID 139216109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).