1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea

C30H27FN4O5 — CID 146438707

About 1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea

1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea (PubChem CID 146438707) has the molecular formula C30H27FN4O5 and a molecular weight of 542.57 g/mol. Its IUPAC name is 1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea
• PubChem CID: 146438707
• Molecular Formula: C30H27FN4O5
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.20
• IUPAC Name: 1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea
• SMILES: C[C@H](NC(=O)Nc1ccc(Oc2ccnc3cc(OCCCC#N)c4c(c23)OCCO4)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C30H27FN4O5/c1-19(20-4-6-21(31)7-5-20)34-30(36)35-22-8-10-23(11-9-22)40-25-12-14-33-24-18-26(37-15-3-2-13-32)28-29(27(24)25)39-17-16-38-28/h4-12,14,18-19H,2-3,15-17H2,1H3,(H2,34,35,36)/t19-/m0/s1
• InChIKey: FVIUQHLASQYZRT-IBGZPJMESA-N
• XLogP: 6.50
• TPSA: 114.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea?

The IUPAC name of 1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea (CID 146438707) is 1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea.

What is the SMILES notation for 1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea?

The canonical SMILES for 1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea is C[C@H](NC(=O)Nc1ccc(Oc2ccnc3cc(OCCCC#N)c4c(c23)OCCO4)cc1)c1ccc(F)cc1.

What is the InChIKey of 1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea?

The InChIKey is FVIUQHLASQYZRT-IBGZPJMESA-N. The full InChI is InChI=1S/C30H27FN4O5/c1-19(20-4-6-21(31)7-5-20)34-30(36)35-22-8-10-23(11-9-22)40-25-12-14-33-24-18-26(37-15-3-2-13-32)28-29(27(24)25)39-17-16-38-28/h4-12,14,18-19H,2-3,15-17H2,1H3,(H2,34,35,36)/t19-/m0/s1.

What are the key properties of 1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea?

1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea has a molecular weight of 542.57 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-(3-cyanopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 146438707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).