2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one

C33H29FN6O4 — CID 11858029

IUPAC2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
SMILESCOc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCn1cncn1
InChIInChI=1S/C33H29FN6O4/c1-39-32(15-22-7-4-3-5-8-22)37-19-25(33(39)41)23-9-10-29(26(34)16-23)44-28-11-12-36-27-18-31(30(42-2)17-24(27)28)43-14-6-13-40-21-35-20-38-40/h3-5,7-12,16-21H,6,13-15H2,1-2H3
InChIKeyTXXALIOZTNGKSD-UHFFFAOYSA-N
MW592.63 g/mol
LogP5.59
Rot. Bonds11

About 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one

2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one (PubChem CID 11858029) has the molecular formula C33H29FN6O4 and a molecular weight of 592.63 g/mol. Its IUPAC name is 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
PubChem CID11858029
Molecular FormulaC33H29FN6O4
Molecular Weight592.63 g/mol
Exact Mass592.22
IUPAC Name2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
SMILESCOc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCn1cncn1
InChIInChI=1S/C33H29FN6O4/c1-39-32(15-22-7-4-3-5-8-22)37-19-25(33(39)41)23-9-10-29(26(34)16-23)44-28-11-12-36-27-18-31(30(42-2)17-24(27)28)43-14-6-13-40-21-35-20-38-40/h3-5,7-12,16-21H,6,13-15H2,1-2H3
InChIKeyTXXALIOZTNGKSD-UHFFFAOYSA-N
XLogP5.59
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one (CID 11858029) is 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one is COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCn1cncn1.
What is the InChIKey of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The InChIKey is TXXALIOZTNGKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O4/c1-39-32(15-22-7-4-3-5-8-22)37-19-25(33(39)41)23-9-10-29(26(34)16-23)44-28-11-12-36-27-18-31(30(42-2)17-24(27)28)43-14-6-13-40-21-35-20-38-40/h3-5,7-12,16-21H,6,13-15H2,1-2H3.
What are the key properties of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one has a molecular weight of 592.63 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-[3-(1,2,4-triazol-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 11858029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).