(4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C25H26FN5O5 — CID 26008484

IUPAC(4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCOCCCN(C(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H26FN5O5/c1-36-11-5-10-30(24(34)18-13-20(32)28-19-12-16(26)8-9-17(18)19)21-22(27)31(25(35)29-23(21)33)14-15-6-3-2-4-7-15/h2-4,6-9,12,18H,5,10-11,13-14,27H2,1H3,(H,28,32)(H,29,33,35)/t18-/m1/s1
InChIKeyIORQUKGTNNGFKP-GOSISDBHSA-N
MW495.51 g/mol
LogP1.80
Rot. Bonds8

About (4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

(4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 26008484) has the molecular formula C25H26FN5O5 and a molecular weight of 495.51 g/mol. Its IUPAC name is (4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID26008484
Molecular FormulaC25H26FN5O5
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name(4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCOCCCN(C(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H26FN5O5/c1-36-11-5-10-30(24(34)18-13-20(32)28-19-12-16(26)8-9-17(18)19)21-22(27)31(25(35)29-23(21)33)14-15-6-3-2-4-7-15/h2-4,6-9,12,18H,5,10-11,13-14,27H2,1H3,(H,28,32)(H,29,33,35)/t18-/m1/s1
InChIKeyIORQUKGTNNGFKP-GOSISDBHSA-N
XLogP1.80
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[benzyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 27133730
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide
CID 26439800
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 43038249
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-difluoroanilino)-N-(3-methoxypropyl)acetamide
CID 24562337
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-N-(3-methoxypropyl)acetamide
CID 4816291
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-3-pyrrol-1-ylbenzamide
CID 25333302
6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione
CID 36947650
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
CID 26119620
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 43059471
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 27640793
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-(3-methoxypropyl)acetamide
CID 16561934
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-3-(2-methylphenoxy)propanamide
CID 24687151

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 26008484) is (4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is COCCCN(C(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of (4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is IORQUKGTNNGFKP-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26FN5O5/c1-36-11-5-10-30(24(34)18-13-20(32)28-19-12-16(26)8-9-17(18)19)21-22(27)31(25(35)29-23(21)33)14-15-6-3-2-4-7-15/h2-4,6-9,12,18H,5,10-11,13-14,27H2,1H3,(H,28,32)(H,29,33,35)/t18-/m1/s1.
What are the key properties of (4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
(4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 495.51 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7-fluoro-N-(3-methoxypropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 26008484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).