N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide

C48H46FN7O9 — CID 167228375

IUPACN-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
SMILESCCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OCCCCCC(=O)Nc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)c(OC)cc34)c(F)c1)c(C)n2C
InChIInChI=1S/C48H46FN7O9/c1-5-27-10-14-36-33(19-27)44(59)43(26(2)55(36)3)46(61)53-30-13-16-38(34(49)21-30)65-47-32-22-39(63-4)40(23-35(32)50-25-51-47)64-18-8-6-7-9-41(57)52-29-12-11-28-24-56(48(62)31(28)20-29)37-15-17-42(58)54-45(37)60/h10-14,16,19-23,25,37H,5-9,15,17-18,24H2,1-4H3,(H,52,57)(H,53,61)(H,54,58,60)
InChIKeyJKTGDSPJOJPMET-UHFFFAOYSA-N
MW883.93 g/mol
LogP6.88
Rot. Bonds15

About N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide

N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide (PubChem CID 167228375) has the molecular formula C48H46FN7O9 and a molecular weight of 883.93 g/mol. Its IUPAC name is N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
PubChem CID167228375
Molecular FormulaC48H46FN7O9
Molecular Weight883.93 g/mol
Exact Mass883.33
IUPAC NameN-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
SMILESCCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OCCCCCC(=O)Nc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)c(OC)cc34)c(F)c1)c(C)n2C
InChIInChI=1S/C48H46FN7O9/c1-5-27-10-14-36-33(19-27)44(59)43(26(2)55(36)3)46(61)53-30-13-16-38(34(49)21-30)65-47-32-22-39(63-4)40(23-35(32)50-25-51-47)64-18-8-6-7-9-41(57)52-29-12-11-28-24-56(48(62)31(28)20-29)37-15-17-42(58)54-45(37)60/h10-14,16,19-23,25,37H,5-9,15,17-18,24H2,1-4H3,(H,52,57)(H,53,61)(H,54,58,60)
InChIKeyJKTGDSPJOJPMET-UHFFFAOYSA-N
XLogP6.88
TPSA200.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.93
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide (CID 167228375) is N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide is CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OCCCCCC(=O)Nc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)c(OC)cc34)c(F)c1)c(C)n2C.
What is the InChIKey of N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide?
The InChIKey is JKTGDSPJOJPMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46FN7O9/c1-5-27-10-14-36-33(19-27)44(59)43(26(2)55(36)3)46(61)53-30-13-16-38(34(49)21-30)65-47-32-22-39(63-4)40(23-35(32)50-25-51-47)64-18-8-6-7-9-41(57)52-29-12-11-28-24-56(48(62)31(28)20-29)37-15-17-42(58)54-45(37)60/h10-14,16,19-23,25,37H,5-9,15,17-18,24H2,1-4H3,(H,52,57)(H,53,61)(H,54,58,60).
What are the key properties of N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide?
N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 883.93 g/mol, XLogP of 6.88, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 167228375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).