3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide

C29H33ClFN7O3 — CID 171419233

IUPAC3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1
InChIInChI=1S/C29H33ClFN7O3/c1-32-28(39)5-8-36-10-12-37(13-11-36)9-6-29(40)35-27-17-21(4-7-33-27)38-14-15-41-26-19-34-24(18-25(26)38)22-16-20(30)2-3-23(22)31/h2-4,7,16-19H,5-6,8-15H2,1H3,(H,32,39)(H,33,35,40)
InChIKeyAGIPFYCBIKPZBZ-UHFFFAOYSA-N
MW582.08 g/mol
LogP3.55
Rot. Bonds9

About 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide

3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide (PubChem CID 171419233) has the molecular formula C29H33ClFN7O3 and a molecular weight of 582.08 g/mol. Its IUPAC name is 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide
PubChem CID171419233
Molecular FormulaC29H33ClFN7O3
Molecular Weight582.08 g/mol
Exact Mass581.23
IUPAC Name3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1
InChIInChI=1S/C29H33ClFN7O3/c1-32-28(39)5-8-36-10-12-37(13-11-36)9-6-29(40)35-27-17-21(4-7-33-27)38-14-15-41-26-19-34-24(18-25(26)38)22-16-20(30)2-3-23(22)31/h2-4,7,16-19H,5-6,8-15H2,1H3,(H,32,39)(H,33,35,40)
InChIKeyAGIPFYCBIKPZBZ-UHFFFAOYSA-N
XLogP3.55
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.08
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide?
The IUPAC name of 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide (CID 171419233) is 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide?
The canonical SMILES for 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide is CNC(=O)CCN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1.
What is the InChIKey of 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide?
The InChIKey is AGIPFYCBIKPZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7O3/c1-32-28(39)5-8-36-10-12-37(13-11-36)9-6-29(40)35-27-17-21(4-7-33-27)38-14-15-41-26-19-34-24(18-25(26)38)22-16-20(30)2-3-23(22)31/h2-4,7,16-19H,5-6,8-15H2,1H3,(H,32,39)(H,33,35,40).
What are the key properties of 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide?
3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide has a molecular weight of 582.08 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 171419233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).