1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea

C33H36ClFN6O5 — CID 146438650

IUPAC1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
SMILESC[C@@H](NC(=O)Nc1ccc(Oc2ncnc3cc(OCCCN4CCN(C)CC4)c4c(c23)OCCO4)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C33H36ClFN6O5/c1-21(22-4-6-23(35)7-5-22)38-33(42)39-26-9-8-24(18-25(26)34)46-32-29-27(36-20-37-32)19-28(30-31(29)45-17-16-44-30)43-15-3-10-41-13-11-40(2)12-14-41/h4-9,18-21H,3,10-17H2,1-2H3,(H2,38,39,42)/t21-/m1/s1
InChIKeyJIXVPYMIMWZTMZ-OAQYLSRUSA-N
MW651.14 g/mol
LogP5.88
Rot. Bonds10

About 1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea

1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea (PubChem CID 146438650) has the molecular formula C33H36ClFN6O5 and a molecular weight of 651.14 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
PubChem CID146438650
Molecular FormulaC33H36ClFN6O5
Molecular Weight651.14 g/mol
Exact Mass650.24
IUPAC Name1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
SMILESC[C@@H](NC(=O)Nc1ccc(Oc2ncnc3cc(OCCCN4CCN(C)CC4)c4c(c23)OCCO4)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C33H36ClFN6O5/c1-21(22-4-6-23(35)7-5-22)38-33(42)39-26-9-8-24(18-25(26)34)46-32-29-27(36-20-37-32)19-28(30-31(29)45-17-16-44-30)43-15-3-10-41-13-11-40(2)12-14-41/h4-9,18-21H,3,10-17H2,1-2H3,(H2,38,39,42)/t21-/m1/s1
InChIKeyJIXVPYMIMWZTMZ-OAQYLSRUSA-N
XLogP5.88
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.14
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea (CID 146438650) is 1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea is C[C@@H](NC(=O)Nc1ccc(Oc2ncnc3cc(OCCCN4CCN(C)CC4)c4c(c23)OCCO4)cc1Cl)c1ccc(F)cc1.
What is the InChIKey of 1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea?
The InChIKey is JIXVPYMIMWZTMZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H36ClFN6O5/c1-21(22-4-6-23(35)7-5-22)38-33(42)39-26-9-8-24(18-25(26)34)46-32-29-27(36-20-37-32)19-28(30-31(29)45-17-16-44-30)43-15-3-10-41-13-11-40(2)12-14-41/h4-9,18-21H,3,10-17H2,1-2H3,(H2,38,39,42)/t21-/m1/s1.
What are the key properties of 1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea?
1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea has a molecular weight of 651.14 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 146438650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).