ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate

C23H26FN3O3 — CID 66600430

About ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate

ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate (PubChem CID 66600430) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate
• PubChem CID: 66600430
• Molecular Formula: C23H26FN3O3
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.20
• IUPAC Name: ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1C[C@H](CN)CC1CC=C3
• InChI: InChI=1S/C23H26FN3O3/c1-2-30-23(29)18-12-27(14-6-7-14)20-16-5-3-4-15-8-13(10-25)11-26(15)21(16)19(24)9-17(20)22(18)28/h3,5,9,12-15H,2,4,6-8,10-11,25H2,1H3/t13-,15?/m0/s1
• InChIKey: RQPHSNFQTDMPSV-CFMCSPIPSA-N
• XLogP: 3.22
• TPSA: 77.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate?

The IUPAC name of ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate (CID 66600430) is ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate.

What is the SMILES notation for ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate?

The canonical SMILES for ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate is CCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1C[C@H](CN)CC1CC=C3.

What is the InChIKey of ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate?

The InChIKey is RQPHSNFQTDMPSV-CFMCSPIPSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-2-30-23(29)18-12-27(14-6-7-14)20-16-5-3-4-15-8-13(10-25)11-26(15)21(16)19(24)9-17(20)22(18)28/h3,5,9,12-15H,2,4,6-8,10-11,25H2,1H3/t13-,15?/m0/s1.

What are the key properties of ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate?

ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate is sourced from PubChem (CID 66600430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).