methyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate

C27H25F2N7O4 — CID 139208060

IUPACmethyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)/C=C\CC(NC(=O)c1c(F)cc3c(cnn3C)c1F)c1ncc-2[nH]1
InChIInChI=1S/C27H25F2N7O4/c1-13-5-4-6-18(34-26(38)22-17(28)10-21-16(23(22)29)11-31-36(21)2)24-30-12-20(33-24)15-8-7-14(32-27(39)40-3)9-19(15)35-25(13)37/h4-5,7-13,18H,6H2,1-3H3,(H,30,33)(H,32,39)(H,34,38)(H,35,37)/b5-4-
InChIKeyAHYJISJHKIBOPY-PLNGDYQASA-N
MW549.54 g/mol
LogP4.43
Rot. Bonds3

About methyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate

methyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate (PubChem CID 139208060) has the molecular formula C27H25F2N7O4 and a molecular weight of 549.54 g/mol. Its IUPAC name is methyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
PubChem CID139208060
Molecular FormulaC27H25F2N7O4
Molecular Weight549.54 g/mol
Exact Mass549.19
IUPAC Namemethyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)/C=C\CC(NC(=O)c1c(F)cc3c(cnn3C)c1F)c1ncc-2[nH]1
InChIInChI=1S/C27H25F2N7O4/c1-13-5-4-6-18(34-26(38)22-17(28)10-21-16(23(22)29)11-31-36(21)2)24-30-12-20(33-24)15-8-7-14(32-27(39)40-3)9-19(15)35-25(13)37/h4-5,7-13,18H,6H2,1-3H3,(H,30,33)(H,32,39)(H,34,38)(H,35,37)/b5-4-
InChIKeyAHYJISJHKIBOPY-PLNGDYQASA-N
XLogP4.43
TPSA143.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.54
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate (CID 139208060) is methyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C(C)/C=C\CC(NC(=O)c1c(F)cc3c(cnn3C)c1F)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
The InChIKey is AHYJISJHKIBOPY-PLNGDYQASA-N. The full InChI is InChI=1S/C27H25F2N7O4/c1-13-5-4-6-18(34-26(38)22-17(28)10-21-16(23(22)29)11-31-36(21)2)24-30-12-20(33-24)15-8-7-14(32-27(39)40-3)9-19(15)35-25(13)37/h4-5,7-13,18H,6H2,1-3H3,(H,30,33)(H,32,39)(H,34,38)(H,35,37)/b5-4-.
What are the key properties of methyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
methyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate has a molecular weight of 549.54 g/mol, XLogP of 4.43, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(11E)-14-[(4,6-difluoro-1-methylindazole-5-carbonyl)amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate is sourced from PubChem (CID 139208060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).