[19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol

C35H40ClFN4O3 — CID 166724696

IUPAC[19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol
SMILESCCOC(O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1CCCCNCc1nn(C)c(CC)c1-3
InChIInChI=1S/C35H40ClFN4O3/c1-4-29-32-28(39-40(29)3)21-38-17-6-7-18-41-33-26(15-16-27(36)31(32)33)25(34(41)35(42)43-5-2)11-9-19-44-30-12-8-10-22-20-23(37)13-14-24(22)30/h8,10,12-16,20,35,38,42H,4-7,9,11,17-19,21H2,1-3H3
InChIKeyFTMDQFZTHZAYER-UHFFFAOYSA-N
MW619.18 g/mol
LogP7.47
Rot. Bonds9

About [19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol

[19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol (PubChem CID 166724696) has the molecular formula C35H40ClFN4O3 and a molecular weight of 619.18 g/mol. Its IUPAC name is [19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol.

Molecular Properties

Compound Name[19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol
PubChem CID166724696
Molecular FormulaC35H40ClFN4O3
Molecular Weight619.18 g/mol
Exact Mass618.28
IUPAC Name[19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol
SMILESCCOC(O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1CCCCNCc1nn(C)c(CC)c1-3
InChIInChI=1S/C35H40ClFN4O3/c1-4-29-32-28(39-40(29)3)21-38-17-6-7-18-41-33-26(15-16-27(36)31(32)33)25(34(41)35(42)43-5-2)11-9-19-44-30-12-8-10-22-20-23(37)13-14-24(22)30/h8,10,12-16,20,35,38,42H,4-7,9,11,17-19,21H2,1-3H3
InChIKeyFTMDQFZTHZAYER-UHFFFAOYSA-N
XLogP7.47
TPSA73.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.18
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol with MolForge

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Related Compounds

[19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,7-trimethyl-4,5,7,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol
CID 166724676
ethyl 19-chloro-3-ethyl-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-carboxylate
CID 142591087
3-ethyl-19-fluoro-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 155123796
ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 142591138
19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-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;N-ethylethanamine
CID 166746729
19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-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 142591668
19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-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 142591246
19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591896
ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 142591834
19-chloro-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591849
3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
CID 142591409
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

Frequently Asked Questions

What is the IUPAC name of [19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol?
The IUPAC name of [19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol (CID 166724696) is [19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol.
What is the SMILES notation for [19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol?
The canonical SMILES for [19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol is CCOC(O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1CCCCNCc1nn(C)c(CC)c1-3.
What is the InChIKey of [19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol?
The InChIKey is FTMDQFZTHZAYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClFN4O3/c1-4-29-32-28(39-40(29)3)21-38-17-6-7-18-41-33-26(15-16-27(36)31(32)33)25(34(41)35(42)43-5-2)11-9-19-44-30-12-8-10-22-20-23(37)13-14-24(22)30/h8,10,12-16,20,35,38,42H,4-7,9,11,17-19,21H2,1-3H3.
What are the key properties of [19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol?
[19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol has a molecular weight of 619.18 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol is sourced from PubChem (CID 166724696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).