1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea

C26H31FN4O4 — CID 646467

IUPAC1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
SMILESCCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H31FN4O4/c1-3-30(4-2)10-5-11-31(26(33)28-21-8-6-20(27)7-9-21)17-19-14-18-15-23-24(35-13-12-34-23)16-22(18)29-25(19)32/h6-9,14-16H,3-5,10-13,17H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyJVRQDKHSWASJEC-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.20
Rot. Bonds9

About 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea

1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (PubChem CID 646467) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
PubChem CID646467
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Name1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
SMILESCCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H31FN4O4/c1-3-30(4-2)10-5-11-31(26(33)28-21-8-6-20(27)7-9-21)17-19-14-18-15-23-24(35-13-12-34-23)16-22(18)29-25(19)32/h6-9,14-16H,3-5,10-13,17H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyJVRQDKHSWASJEC-UHFFFAOYSA-N
XLogP4.20
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-fluorophenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
CID 9888694
7-Methoxy-2-oxo-8-pentyloxy-1,2-dihydroquinoline-3-carboxylic Acid Phenethylamide
CID 11718456
7-methoxy-2-oxo-N-(2-phenylethyl)-8-propoxy-1H-quinoline-3-carboxamide
CID 23555584
8-butoxy-7-methoxy-2-oxo-N-(2-phenylethyl)-1H-quinoline-3-carboxamide
CID 23555586
N-[2-(2-fluorophenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
CID 23555590
N-[2-(4-fluorophenyl)ethyl]-2-oxo-7,8-dipentoxy-1H-quinoline-3-carboxamide
CID 23555592
N-[2-(4-fluorophenyl)ethyl]-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide
CID 23555596
N-[2-(4-fluorophenyl)ethyl]-7-methoxy-2-oxo-8-propoxy-1H-quinoline-3-carboxamide
CID 23555598
CeMMEC13
CID 110694558
[3-[(2,5-Dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate
CID 137348910
7-Methoxy-2-oxo-8-pentyloxy-1,2-dihydroquinoline-3-carboxylic acid(3-phenylpropyl)amide
CID 11618679
8-butoxy-N-(2-fluoro-2-phenylethyl)-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
CID 53494925

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (CID 646467) is 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The InChIKey is JVRQDKHSWASJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-3-30(4-2)10-5-11-31(26(33)28-21-8-6-20(27)7-9-21)17-19-14-18-15-23-24(35-13-12-34-23)16-22(18)29-25(19)32/h6-9,14-16H,3-5,10-13,17H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea has a molecular weight of 482.56 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is sourced from PubChem (CID 646467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).