1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea

C26H29ClFN7O2 — CID 162441410

IUPAC1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCN1CCN(CCNC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1
InChIInChI=1S/C26H29ClFN7O2/c1-33-8-10-34(11-9-33)7-6-30-26(36)32-25-15-19(4-5-29-25)35-12-13-37-24-17-31-22(16-23(24)35)20-14-18(27)2-3-21(20)28/h2-5,14-17H,6-13H2,1H3,(H2,29,30,32,36)
InChIKeySATBNJLVQXFABB-UHFFFAOYSA-N
MW526.02 g/mol
LogP3.84
Rot. Bonds6

About 1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea

1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea (PubChem CID 162441410) has the molecular formula C26H29ClFN7O2 and a molecular weight of 526.02 g/mol. Its IUPAC name is 1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
PubChem CID162441410
Molecular FormulaC26H29ClFN7O2
Molecular Weight526.02 g/mol
Exact Mass525.21
IUPAC Name1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCN1CCN(CCNC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1
InChIInChI=1S/C26H29ClFN7O2/c1-33-8-10-34(11-9-33)7-6-30-26(36)32-25-15-19(4-5-29-25)35-12-13-37-24-17-31-22(16-23(24)35)20-14-18(27)2-3-21(20)28/h2-5,14-17H,6-13H2,1H3,(H2,29,30,32,36)
InChIKeySATBNJLVQXFABB-UHFFFAOYSA-N
XLogP3.84
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.02
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea (CID 162441410) is 1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea is CN1CCN(CCNC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1.
What is the InChIKey of 1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The InChIKey is SATBNJLVQXFABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN7O2/c1-33-8-10-34(11-9-33)7-6-30-26(36)32-25-15-19(4-5-29-25)35-12-13-37-24-17-31-22(16-23(24)35)20-14-18(27)2-3-21(20)28/h2-5,14-17H,6-13H2,1H3,(H2,29,30,32,36).
What are the key properties of 1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea has a molecular weight of 526.02 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 162441410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).