(5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid

C20H22FN3O3S — CID 51036860

About (5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid

(5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid (PubChem CID 51036860) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is (5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid.

Molecular Properties

• Compound Name: (5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid
• PubChem CID: 51036860
• Molecular Formula: C20H22FN3O3S
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.14
• IUPAC Name: (5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid
• SMILES: NC[C@@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3SC[C@@H]2C1
• InChI: InChI=1S/C20H22FN3O3S/c21-15-6-13-16(24(11-1-2-11)8-14(18(13)25)20(26)27)19-17(15)23-4-3-10(7-22)5-12(23)9-28-19/h6,8,10-12H,1-5,7,9,22H2,(H,26,27)/t10-,12+/m1/s1
• InChIKey: LXSVMZKSQGEORO-PWSUYJOCSA-N
• XLogP: 2.82
• TPSA: 88.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid?

The IUPAC name of (5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid (CID 51036860) is (5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid.

What is the SMILES notation for (5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid?

The canonical SMILES for (5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid is NC[C@@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3SC[C@@H]2C1.

What is the InChIKey of (5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid?

The InChIKey is LXSVMZKSQGEORO-PWSUYJOCSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c21-15-6-13-16(24(11-1-2-11)8-14(18(13)25)20(26)27)19-17(15)23-4-3-10(7-22)5-12(23)9-28-19/h6,8,10-12H,1-5,7,9,22H2,(H,26,27)/t10-,12+/m1/s1.

What are the key properties of (5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid?

(5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid is sourced from PubChem (CID 51036860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).