(4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate

C42H48F2N6O8 — CID 159686131

About (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate

(4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate (PubChem CID 159686131) has the molecular formula C42H48F2N6O8 and a molecular weight of 802.88 g/mol. Its IUPAC name is (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate.

Molecular Properties

• Compound Name: (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
• PubChem CID: 159686131
• Molecular Formula: C42H48F2N6O8
• Molecular Weight: 802.88 g/mol
• Exact Mass: 802.35
• IUPAC Name: (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1C[C@@H](CN)C[C@@H]1CCO3.NC[C@H]1C[C@@H]2CCOc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1
• InChI: InChI=1S/C22H26FN3O4.C20H22FN3O4/c1-2-29-22(28)16-11-26(13-3-4-13)18-15(20(16)27)8-17(23)19-21(18)30-6-5-14-7-12(9-24)10-25(14)19;21-15-6-13-16(24(11-1-2-11)9-14(18(13)25)20(26)27)19-17(15)23-8-10(7-22)5-12(23)3-4-28-19/h8,11-14H,2-7,9-10,24H2,1H3;6,9-12H,1-5,7-8,22H2,(H,26,27)/t12-,14+;10-,12+/m11/s1
• InChIKey: MVVACRZGFARCAQ-PGGPYUASSA-N
• XLogP: 4.70
• TPSA: 184.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.88
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate?

The IUPAC name of (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate (CID 159686131) is (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate.

What is the SMILES notation for (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate?

The canonical SMILES for (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate is CCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1C[C@@H](CN)C[C@@H]1CCO3.NC[C@H]1C[C@@H]2CCOc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1.

What is the InChIKey of (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate?

The InChIKey is MVVACRZGFARCAQ-PGGPYUASSA-N. The full InChI is InChI=1S/C22H26FN3O4.C20H22FN3O4/c1-2-29-22(28)16-11-26(13-3-4-13)18-15(20(16)27)8-17(23)19-21(18)30-6-5-14-7-12(9-24)10-25(14)19;21-15-6-13-16(24(11-1-2-11)9-14(18(13)25)20(26)27)19-17(15)23-8-10(7-22)5-12(23)3-4-28-19/h8,11-14H,2-7,9-10,24H2,1H3;6,9-12H,1-5,7-8,22H2,(H,26,27)/t12-,14+;10-,12+/m11/s1.

What are the key properties of (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate?

(4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate has a molecular weight of 802.88 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6R)-4-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate is sourced from PubChem (CID 159686131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).