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

C26H29FN4O5 — CID 651689

IUPAC3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
SMILESO=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C26H29FN4O5/c27-20-2-4-21(5-3-20)28-26(33)31(7-1-6-30-8-10-34-11-9-30)17-19-14-18-15-23-24(36-13-12-35-23)16-22(18)29-25(19)32/h2-5,14-16H,1,6-13,17H2,(H,28,33)(H,29,32)
InChIKeyMRDPRCNTZZFMET-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.19
Rot. Bonds7

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

3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (PubChem CID 651689) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
PubChem CID651689
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC Name3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
SMILESO=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C26H29FN4O5/c27-20-2-4-21(5-3-20)28-26(33)31(7-1-6-30-8-10-34-11-9-30)17-19-14-18-15-23-24(36-13-12-35-23)16-22(18)29-25(19)32/h2-5,14-16H,1,6-13,17H2,(H,28,33)(H,29,32)
InChIKeyMRDPRCNTZZFMET-UHFFFAOYSA-N
XLogP3.19
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The IUPAC name of 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (CID 651689) is 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The canonical SMILES for 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.
What is the InChIKey of 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The InChIKey is MRDPRCNTZZFMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5/c27-20-2-4-21(5-3-20)28-26(33)31(7-1-6-30-8-10-34-11-9-30)17-19-14-18-15-23-24(36-13-12-35-23)16-22(18)29-25(19)32/h2-5,14-16H,1,6-13,17H2,(H,28,33)(H,29,32).
What are the key properties of 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea has a molecular weight of 496.54 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is sourced from PubChem (CID 651689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).