19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

C34H34ClF3N4O3 — CID 142591333

IUPAC19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCCc1c2c(nn1C)CN(C)CC(F)(F)CCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C34H34ClF3N4O3/c1-4-27-30-26(39-41(27)3)18-40(2)19-34(37,38)14-15-42-31-24(12-13-25(35)29(30)31)23(32(42)33(43)44)8-6-16-45-28-9-5-7-20-17-21(36)10-11-22(20)28/h5,7,9-13,17H,4,6,8,14-16,18-19H2,1-3H3,(H,43,44)
InChIKeyYZYMZHBSKWEGRE-UHFFFAOYSA-N
MW639.12 g/mol
LogP7.73
Rot. Bonds7

About 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 142591333) has the molecular formula C34H34ClF3N4O3 and a molecular weight of 639.12 g/mol. Its IUPAC name is 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

Compound Name19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
PubChem CID142591333
Molecular FormulaC34H34ClF3N4O3
Molecular Weight639.12 g/mol
Exact Mass638.23
IUPAC Name19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCCc1c2c(nn1C)CN(C)CC(F)(F)CCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C34H34ClF3N4O3/c1-4-27-30-26(39-41(27)3)18-40(2)19-34(37,38)14-15-42-31-24(12-13-25(35)29(30)31)23(32(42)33(43)44)8-6-16-45-28-9-5-7-20-17-21(36)10-11-22(20)28/h5,7,9-13,17H,4,6,8,14-16,18-19H2,1-3H3,(H,43,44)
InChIKeyYZYMZHBSKWEGRE-UHFFFAOYSA-N
XLogP7.73
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.12
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The IUPAC name of 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (CID 142591333) is 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.
What is the SMILES notation for 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The canonical SMILES for 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is CCc1c2c(nn1C)CN(C)CC(F)(F)CCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31.
What is the InChIKey of 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The InChIKey is YZYMZHBSKWEGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF3N4O3/c1-4-27-30-26(39-41(27)3)18-40(2)19-34(37,38)14-15-42-31-24(12-13-25(35)29(30)31)23(32(42)33(43)44)8-6-16-45-28-9-5-7-20-17-21(36)10-11-22(20)28/h5,7,9-13,17H,4,6,8,14-16,18-19H2,1-3H3,(H,43,44).
What are the key properties of 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 639.12 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 142591333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).