2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C29H30ClFN8O5 — CID 78056914

IUPAC2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOCCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCC(NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1
InChIInChI=1S/C29H30ClFN8O5/c1-16-5-3-7-20(35-28(41)23-15-39(38-37-23)24-8-4-6-19(30)25(24)31)26-32-14-22(34-26)18-10-9-17(13-21(18)36-27(16)40)33-29(42)44-12-11-43-2/h4,6,8-10,13-16,20H,3,5,7,11-12H2,1-2H3,(H,32,34)(H,33,42)(H,35,41)(H,36,40)
InChIKeyDTDXOYAANHCLDI-UHFFFAOYSA-N
MW625.06 g/mol
LogP4.87
Rot. Bonds7

About 2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 78056914) has the molecular formula C29H30ClFN8O5 and a molecular weight of 625.06 g/mol. Its IUPAC name is 2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
PubChem CID78056914
Molecular FormulaC29H30ClFN8O5
Molecular Weight625.06 g/mol
Exact Mass624.20
IUPAC Name2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOCCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCC(NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1
InChIInChI=1S/C29H30ClFN8O5/c1-16-5-3-7-20(35-28(41)23-15-39(38-37-23)24-8-4-6-19(30)25(24)31)26-32-14-22(34-26)18-10-9-17(13-21(18)36-27(16)40)33-29(42)44-12-11-43-2/h4,6,8-10,13-16,20H,3,5,7,11-12H2,1-2H3,(H,32,34)(H,33,42)(H,35,41)(H,36,40)
InChIKeyDTDXOYAANHCLDI-UHFFFAOYSA-N
XLogP4.87
TPSA165.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.06
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 78056914) is 2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COCCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCC(NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1.
What is the InChIKey of 2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The InChIKey is DTDXOYAANHCLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN8O5/c1-16-5-3-7-20(35-28(41)23-15-39(38-37-23)24-8-4-6-19(30)25(24)31)26-32-14-22(34-26)18-10-9-17(13-21(18)36-27(16)40)33-29(42)44-12-11-43-2/h4,6,8-10,13-16,20H,3,5,7,11-12H2,1-2H3,(H,32,34)(H,33,42)(H,35,41)(H,36,40).
What are the key properties of 2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 625.06 g/mol, XLogP of 4.87, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 78056914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).