ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate

C28H35FN6O6 — CID 156662759

About ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate

ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate (PubChem CID 156662759) has the molecular formula C28H35FN6O6 and a molecular weight of 570.62 g/mol. Its IUPAC name is ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
• PubChem CID: 156662759
• Molecular Formula: C28H35FN6O6
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.26
• IUPAC Name: ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
• SMILES: CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1OC[C@@H](C)NC(=O)OC(C)(C)C)[C@H](C1CC1)CO3
• InChI: InChI=1S/C28H35FN6O6/c1-6-38-26(36)20-11-31-35-13-22-24(33-23(20)35)34(21(15-39-22)17-7-8-17)12-18-9-19(29)10-30-25(18)40-14-16(2)32-27(37)41-28(3,4)5/h9-11,13,16-17,21H,6-8,12,14-15H2,1-5H3,(H,32,37)/t16-,21+/m1/s1
• InChIKey: KTXOQDWNDIZBNE-IERDGZPVSA-N
• XLogP: 3.91
• TPSA: 129.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?

The IUPAC name of ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate (CID 156662759) is ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate.

What is the SMILES notation for ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?

The canonical SMILES for ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate is CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1OC[C@@H](C)NC(=O)OC(C)(C)C)[C@H](C1CC1)CO3.

What is the InChIKey of ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?

The InChIKey is KTXOQDWNDIZBNE-IERDGZPVSA-N. The full InChI is InChI=1S/C28H35FN6O6/c1-6-38-26(36)20-11-31-35-13-22-24(33-23(20)35)34(21(15-39-22)17-7-8-17)12-18-9-19(29)10-30-25(18)40-14-16(2)32-27(37)41-28(3,4)5/h9-11,13,16-17,21H,6-8,12,14-15H2,1-5H3,(H,32,37)/t16-,21+/m1/s1.

What are the key properties of ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?

ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate has a molecular weight of 570.62 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate is sourced from PubChem (CID 156662759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).