ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate

C42H48ClFN4O5 — CID 155725316

IUPACethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1CCCCO[C@@]1(C[C@@H]1CN1CCOCC1)c1nn(C)c(CC)c1-3
InChIInChI=1S/C42H48ClFN4O5/c1-4-34-37-36-33(43)16-15-32-31(11-9-20-52-35-12-8-10-27-24-29(44)13-14-30(27)35)39(41(49)51-5-2)48(38(32)36)17-6-7-21-53-42(40(37)45-46(34)3)25-28(42)26-47-18-22-50-23-19-47/h8,10,12-16,24,28H,4-7,9,11,17-23,25-26H2,1-3H3/t28-,42-/m1/s1
InChIKeyDCDISWOKFDVIGB-VOLSFDEHSA-N
MW743.32 g/mol
LogP8.10
Rot. Bonds10

About ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate

ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate (PubChem CID 155725316) has the molecular formula C42H48ClFN4O5 and a molecular weight of 743.32 g/mol. Its IUPAC name is ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate.

Molecular Properties

Compound Nameethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate
PubChem CID155725316
Molecular FormulaC42H48ClFN4O5
Molecular Weight743.32 g/mol
Exact Mass742.33
IUPAC Nameethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1CCCCO[C@@]1(C[C@@H]1CN1CCOCC1)c1nn(C)c(CC)c1-3
InChIInChI=1S/C42H48ClFN4O5/c1-4-34-37-36-33(43)16-15-32-31(11-9-20-52-35-12-8-10-27-24-29(44)13-14-30(27)35)39(41(49)51-5-2)48(38(32)36)17-6-7-21-53-42(40(37)45-46(34)3)25-28(42)26-47-18-22-50-23-19-47/h8,10,12-16,24,28H,4-7,9,11,17-23,25-26H2,1-3H3/t28-,42-/m1/s1
InChIKeyDCDISWOKFDVIGB-VOLSFDEHSA-N
XLogP8.10
TPSA79.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.32
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate?
The IUPAC name of ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate (CID 155725316) is ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate.
What is the SMILES notation for ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate?
The canonical SMILES for ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate is CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1CCCCO[C@@]1(C[C@@H]1CN1CCOCC1)c1nn(C)c(CC)c1-3.
What is the InChIKey of ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate?
The InChIKey is DCDISWOKFDVIGB-VOLSFDEHSA-N. The full InChI is InChI=1S/C42H48ClFN4O5/c1-4-34-37-36-33(43)16-15-32-31(11-9-20-52-35-12-8-10-27-24-29(44)13-14-30(27)35)39(41(49)51-5-2)48(38(32)36)17-6-7-21-53-42(40(37)45-46(34)3)25-28(42)26-47-18-22-50-23-19-47/h8,10,12-16,24,28H,4-7,9,11,17-23,25-26H2,1-3H3/t28-,42-/m1/s1.
What are the key properties of ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate?
ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate has a molecular weight of 743.32 g/mol, XLogP of 8.10, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate is sourced from PubChem (CID 155725316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).