4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide

C46H39F2N9O7 — CID 146018964

IUPAC4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4cn(CCCCNC(=O)c5ccc(-c6cc7c(Nc8ccccc8)c(C(=O)NC8CC8)cnc7cc6F)cc5F)nn4)c3C2=O)C(=O)N1
InChIInChI=1S/C46H39F2N9O7/c47-34-19-25(31-20-32-36(21-35(31)48)50-22-33(43(60)52-27-12-13-27)41(32)51-26-7-2-1-3-8-26)11-14-29(34)42(59)49-17-4-5-18-56-23-28(54-55-56)24-64-38-10-6-9-30-40(38)46(63)57(45(30)62)37-15-16-39(58)53-44(37)61/h1-3,6-11,14,19-23,27,37H,4-5,12-13,15-18,24H2,(H,49,59)(H,50,51)(H,52,60)(H,53,58,61)
InChIKeyBNHRIFMLKOQTPS-UHFFFAOYSA-N
MW867.87 g/mol
LogP5.60
Rot. Bonds15

About 4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide

4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide (PubChem CID 146018964) has the molecular formula C46H39F2N9O7 and a molecular weight of 867.87 g/mol. Its IUPAC name is 4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide
PubChem CID146018964
Molecular FormulaC46H39F2N9O7
Molecular Weight867.87 g/mol
Exact Mass867.29
IUPAC Name4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4cn(CCCCNC(=O)c5ccc(-c6cc7c(Nc8ccccc8)c(C(=O)NC8CC8)cnc7cc6F)cc5F)nn4)c3C2=O)C(=O)N1
InChIInChI=1S/C46H39F2N9O7/c47-34-19-25(31-20-32-36(21-35(31)48)50-22-33(43(60)52-27-12-13-27)41(32)51-26-7-2-1-3-8-26)11-14-29(34)42(59)49-17-4-5-18-56-23-28(54-55-56)24-64-38-10-6-9-30-40(38)46(63)57(45(30)62)37-15-16-39(58)53-44(37)61/h1-3,6-11,14,19-23,27,37H,4-5,12-13,15-18,24H2,(H,49,59)(H,50,51)(H,52,60)(H,53,58,61)
InChIKeyBNHRIFMLKOQTPS-UHFFFAOYSA-N
XLogP5.60
TPSA206.61 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.87
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide?
The IUPAC name of 4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide (CID 146018964) is 4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide.
What is the SMILES notation for 4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide?
The canonical SMILES for 4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide is O=C1CCC(N2C(=O)c3cccc(OCc4cn(CCCCNC(=O)c5ccc(-c6cc7c(Nc8ccccc8)c(C(=O)NC8CC8)cnc7cc6F)cc5F)nn4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide?
The InChIKey is BNHRIFMLKOQTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39F2N9O7/c47-34-19-25(31-20-32-36(21-35(31)48)50-22-33(43(60)52-27-12-13-27)41(32)51-26-7-2-1-3-8-26)11-14-29(34)42(59)49-17-4-5-18-56-23-28(54-55-56)24-64-38-10-6-9-30-40(38)46(63)57(45(30)62)37-15-16-39(58)53-44(37)61/h1-3,6-11,14,19-23,27,37H,4-5,12-13,15-18,24H2,(H,49,59)(H,50,51)(H,52,60)(H,53,58,61).
What are the key properties of 4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide?
4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide has a molecular weight of 867.87 g/mol, XLogP of 5.60, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-fluoroquinoline-3-carboxamide is sourced from PubChem (CID 146018964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).