2-methoxyethyl 2-[(10R,14S)-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]acetate

C30H31ClFN7O5 — CID 118920678

IUPAC2-methoxyethyl 2-[(10R,14S)-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]acetate
SMILESCOCCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1
InChIInChI=1S/C30H31ClFN7O5/c1-17-5-3-7-21(35-30(42)24-16-39(38-37-24)25-8-4-6-20(31)27(25)32)28-33-15-23(34-28)19-10-9-18(13-22(19)36-29(17)41)14-26(40)44-12-11-43-2/h4,6,8-10,13,15-17,21H,3,5,7,11-12,14H2,1-2H3,(H,33,34)(H,35,42)(H,36,41)/t17-,21+/m1/s1
InChIKeyOITCWXWXTXTJBG-UTKZUKDTSA-N
MW624.07 g/mol
LogP4.41
Rot. Bonds8

About 2-methoxyethyl 2-[(10R,14S)-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]acetate

2-methoxyethyl 2-[(10R,14S)-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]acetate (PubChem CID 118920678) has the molecular formula C30H31ClFN7O5 and a molecular weight of 624.07 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(10R,14S)-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]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[(10R,14S)-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]acetate
PubChem CID118920678
Molecular FormulaC30H31ClFN7O5
Molecular Weight624.07 g/mol
Exact Mass623.21
IUPAC Name2-methoxyethyl 2-[(10R,14S)-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]acetate
SMILESCOCCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1
InChIInChI=1S/C30H31ClFN7O5/c1-17-5-3-7-21(35-30(42)24-16-39(38-37-24)25-8-4-6-20(31)27(25)32)28-33-15-23(34-28)19-10-9-18(13-22(19)36-29(17)41)14-26(40)44-12-11-43-2/h4,6,8-10,13,15-17,21H,3,5,7,11-12,14H2,1-2H3,(H,33,34)(H,35,42)(H,36,41)/t17-,21+/m1/s1
InChIKeyOITCWXWXTXTJBG-UTKZUKDTSA-N
XLogP4.41
TPSA153.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.07
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 2-[(10R,14S)-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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(10R,14S)-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]acetate?
The IUPAC name of 2-methoxyethyl 2-[(10R,14S)-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]acetate (CID 118920678) is 2-methoxyethyl 2-[(10R,14S)-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]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[(10R,14S)-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]acetate?
The canonical SMILES for 2-methoxyethyl 2-[(10R,14S)-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]acetate is COCCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1.
What is the InChIKey of 2-methoxyethyl 2-[(10R,14S)-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]acetate?
The InChIKey is OITCWXWXTXTJBG-UTKZUKDTSA-N. The full InChI is InChI=1S/C30H31ClFN7O5/c1-17-5-3-7-21(35-30(42)24-16-39(38-37-24)25-8-4-6-20(31)27(25)32)28-33-15-23(34-28)19-10-9-18(13-22(19)36-29(17)41)14-26(40)44-12-11-43-2/h4,6,8-10,13,15-17,21H,3,5,7,11-12,14H2,1-2H3,(H,33,34)(H,35,42)(H,36,41)/t17-,21+/m1/s1.
What are the key properties of 2-methoxyethyl 2-[(10R,14S)-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]acetate?
2-methoxyethyl 2-[(10R,14S)-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]acetate has a molecular weight of 624.07 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[(10R,14S)-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]acetate is sourced from PubChem (CID 118920678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).