22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid

C36H38ClFN4O3 — CID 142591828

IUPAC22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid
SMILESCCc1c2c(nn1C)C1CCCN1CCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C36H38ClFN4O3/c1-3-28-32-31-27(37)16-15-26-25(10-8-20-45-30-12-6-9-22-21-23(38)13-14-24(22)30)35(36(43)44)42(34(26)31)19-5-4-17-41-18-7-11-29(41)33(32)39-40(28)2/h6,9,12-16,21,29H,3-5,7-8,10-11,17-20H2,1-2H3,(H,43,44)
InChIKeyAGLLPJYSQPPHJN-UHFFFAOYSA-N
MW629.18 g/mol
LogP8.19
Rot. Bonds7

About 22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid

22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid (PubChem CID 142591828) has the molecular formula C36H38ClFN4O3 and a molecular weight of 629.18 g/mol. Its IUPAC name is 22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid.

Molecular Properties

Compound Name22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid
PubChem CID142591828
Molecular FormulaC36H38ClFN4O3
Molecular Weight629.18 g/mol
Exact Mass628.26
IUPAC Name22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid
SMILESCCc1c2c(nn1C)C1CCCN1CCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C36H38ClFN4O3/c1-3-28-32-31-27(37)16-15-26-25(10-8-20-45-30-12-6-9-22-21-23(38)13-14-24(22)30)35(36(43)44)42(34(26)31)19-5-4-17-41-18-7-11-29(41)33(32)39-40(28)2/h6,9,12-16,21,29H,3-5,7-8,10-11,17-20H2,1-2H3,(H,43,44)
InChIKeyAGLLPJYSQPPHJN-UHFFFAOYSA-N
XLogP8.19
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.18
LogP ≤ 58.19
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'}

Analyze 22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid?
The IUPAC name of 22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid (CID 142591828) is 22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid.
What is the SMILES notation for 22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid?
The canonical SMILES for 22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid is CCc1c2c(nn1C)C1CCCN1CCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31.
What is the InChIKey of 22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid?
The InChIKey is AGLLPJYSQPPHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN4O3/c1-3-28-32-31-27(37)16-15-26-25(10-8-20-45-30-12-6-9-22-21-23(38)13-14-24(22)30)35(36(43)44)42(34(26)31)19-5-4-17-41-18-7-11-29(41)33(32)39-40(28)2/h6,9,12-16,21,29H,3-5,7-8,10-11,17-20H2,1-2H3,(H,43,44).
What are the key properties of 22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid?
22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid has a molecular weight of 629.18 g/mol, XLogP of 8.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 22-chloro-3-ethyl-18-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,11,16-tetrazapentacyclo[14.6.1.02,6.07,11.019,23]tricosa-1(22),2,5,17,19(23),20-hexaene-17-carboxylic acid is sourced from PubChem (CID 142591828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).