[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

C35H40ClFN4O3 — CID 166724676

IUPAC[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
SMILESCCOC(O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1CCCCCN(C)c1nn(C)c(C)c1-3
InChIInChI=1S/C35H40ClFN4O3/c1-5-43-35(42)33-26(12-10-20-44-29-13-9-11-23-21-24(37)14-15-25(23)29)27-16-17-28(36)31-30-22(2)40(4)38-34(30)39(3)18-7-6-8-19-41(33)32(27)31/h9,11,13-17,21,35,42H,5-8,10,12,18-20H2,1-4H3
InChIKeyJOWVZRUPXLOMHR-UHFFFAOYSA-N
MW619.18 g/mol
LogP7.96
Rot. Bonds8

About [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

[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 (PubChem CID 166724676) has the molecular formula C35H40ClFN4O3 and a molecular weight of 619.18 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166724676
Molecular FormulaC35H40ClFN4O3
Molecular Weight619.18 g/mol
Exact Mass618.28
IUPAC Name[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
SMILESCCOC(O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1CCCCCN(C)c1nn(C)c(C)c1-3
InChIInChI=1S/C35H40ClFN4O3/c1-5-43-35(42)33-26(12-10-20-44-29-13-9-11-23-21-24(37)14-15-25(23)29)27-16-17-28(36)31-30-22(2)40(4)38-34(30)39(3)18-7-6-8-19-41(33)32(27)31/h9,11,13-17,21,35,42H,5-8,10,12,18-20H2,1-4H3
InChIKeyJOWVZRUPXLOMHR-UHFFFAOYSA-N
XLogP7.96
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.18
LogP ≤ 57.96
H-Bond Donors ≤ 51
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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOC(O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1CCCCCN(C)c1nn(C)c(C)c1-3.
What is the InChIKey of [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?
The InChIKey is JOWVZRUPXLOMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClFN4O3/c1-5-43-35(42)33-26(12-10-20-44-29-13-9-11-23-21-24(37)14-15-25(23)29)27-16-17-28(36)31-30-22(2)40(4)38-34(30)39(3)18-7-6-8-19-41(33)32(27)31/h9,11,13-17,21,35,42H,5-8,10,12,18-20H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 619.18 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166724676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).