5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one

C26H32FN3O3 — CID 58492580

IUPAC5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)c(CN3CCCN(C)CC3)[nH]c12
InChIInChI=1S/C26H32FN3O3/c1-4-16-33-22-11-10-20(27)24-25(22)28-21(17-30-13-5-12-29(2)14-15-30)23(26(24)31)18-6-8-19(32-3)9-7-18/h6-11H,4-5,12-17H2,1-3H3,(H,28,31)
InChIKeyHHAQTGNNAAVUQP-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.27
Rot. Bonds7

About 5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one

5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one (PubChem CID 58492580) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is 5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one.

Molecular Properties

Compound Name5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one
PubChem CID58492580
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Name5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)c(CN3CCCN(C)CC3)[nH]c12
InChIInChI=1S/C26H32FN3O3/c1-4-16-33-22-11-10-20(27)24-25(22)28-21(17-30-13-5-12-29(2)14-15-30)23(26(24)31)18-6-8-19(32-3)9-7-18/h6-11H,4-5,12-17H2,1-3H3,(H,28,31)
InChIKeyHHAQTGNNAAVUQP-UHFFFAOYSA-N
XLogP4.27
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one with MolForge

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Related Compounds

3-(4-ethylphenyl)-5-fluoro-2-methyl-8-propoxy-1H-quinolin-4-one
CID 66917329
5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one
CID 70227017
1-(2-ethoxyethyl)-5-fluoro-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
CID 66917324
5-fluoro-2-methyl-8-propoxy-1H-quinolin-4-one
CID 66917284
8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-1H-quinolin-4-one
CID 25165676
5-fluoro-3-(3-fluoro-4-methoxyphenyl)-8-propoxy-1H-quinolin-4-one
CID 66917298
5-fluoro-3-(4-methoxyphenyl)-1-(2-oxo-3-piperidin-4-ylpropyl)-8-propoxyquinolin-4-one
CID 58492446
5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one
CID 151128827
N-[3-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]propyl]acetamide
CID 154461103
5-fluoro-1-[2-(3-hydroxypropylsulfonyl)ethyl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
CID 58492443
2-chloro-N-[3-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]propyl]acetamide
CID 58492561
1-[[1-[4-(4-fluorophenyl)phenyl]-5-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
CID 69361491

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one?
The IUPAC name of 5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one (CID 58492580) is 5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one.
What is the SMILES notation for 5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one?
The canonical SMILES for 5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one is CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)c(CN3CCCN(C)CC3)[nH]c12.
What is the InChIKey of 5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one?
The InChIKey is HHAQTGNNAAVUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-4-16-33-22-11-10-20(27)24-25(22)28-21(17-30-13-5-12-29(2)14-15-30)23(26(24)31)18-6-8-19(32-3)9-7-18/h6-11H,4-5,12-17H2,1-3H3,(H,28,31).
What are the key properties of 5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one?
5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one has a molecular weight of 453.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(4-methoxyphenyl)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-8-propoxy-1H-quinolin-4-one is sourced from PubChem (CID 58492580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).