ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate

C46H54FN5O9 — CID 118092799

About ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate

ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate (PubChem CID 118092799) has the molecular formula C46H54FN5O9 and a molecular weight of 839.96 g/mol. Its IUPAC name is ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate
• PubChem CID: 118092799
• Molecular Formula: C46H54FN5O9
• Molecular Weight: 839.96 g/mol
• Exact Mass: 839.39
• IUPAC Name: ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc3cc2CN(C)C(=O)[C@H](Nc2ccc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc(F)c4c2)c2ccc(c(C)c2)[C@@H](C)COC(=O)N3)CC1
• InChI: InChI=1S/C46H54FN5O9/c1-11-58-40(54)46(18-19-46)35-17-14-30-21-29(35)24-51(10)39(53)37(28-12-15-32(26(2)20-28)27(3)25-59-41(55)50-30)49-31-13-16-33-34(22-31)36(47)23-48-38(33)52(42(56)60-44(4,5)6)43(57)61-45(7,8)9/h12-17,20-23,27,37,49H,11,18-19,24-25H2,1-10H3,(H,50,55)/t27-,37+/m0/s1
• InChIKey: WFJJHZWKTVKYLC-WZPDBAAASA-N
• XLogP: 9.43
• TPSA: 165.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.96
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate (CID 118092799) is ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc3cc2CN(C)C(=O)[C@H](Nc2ccc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc(F)c4c2)c2ccc(c(C)c2)[C@@H](C)COC(=O)N3)CC1.

What is the InChIKey of ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate?

The InChIKey is WFJJHZWKTVKYLC-WZPDBAAASA-N. The full InChI is InChI=1S/C46H54FN5O9/c1-11-58-40(54)46(18-19-46)35-17-14-30-21-29(35)24-51(10)39(53)37(28-12-15-32(26(2)20-28)27(3)25-59-41(55)50-30)49-31-13-16-33-34(22-31)36(47)23-48-38(33)52(42(56)60-44(4,5)6)43(57)61-45(7,8)9/h12-17,20-23,27,37,49H,11,18-19,24-25H2,1-10H3,(H,50,55)/t27-,37+/m0/s1.

What are the key properties of ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate?

ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate has a molecular weight of 839.96 g/mol, XLogP of 9.43, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2R,15R)-2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118092799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).