N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide

C26H26ClFN6O3 — CID 162441326

IUPACN-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1=O
InChIInChI=1S/C26H26ClFN6O3/c1-32-8-9-33(16-26(32)36)7-5-25(35)31-24-13-18(4-6-29-24)34-10-11-37-23-15-30-21(14-22(23)34)19-12-17(27)2-3-20(19)28/h2-4,6,12-15H,5,7-11,16H2,1H3,(H,29,31,35)
InChIKeyHCRLXDDLVJEYRP-UHFFFAOYSA-N
MW524.98 g/mol
LogP3.57
Rot. Bonds6

About N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide

N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide (PubChem CID 162441326) has the molecular formula C26H26ClFN6O3 and a molecular weight of 524.98 g/mol. Its IUPAC name is N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide
PubChem CID162441326
Molecular FormulaC26H26ClFN6O3
Molecular Weight524.98 g/mol
Exact Mass524.17
IUPAC NameN-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1=O
InChIInChI=1S/C26H26ClFN6O3/c1-32-8-9-33(16-26(32)36)7-5-25(35)31-24-13-18(4-6-29-24)34-10-11-37-23-15-30-21(14-22(23)34)19-12-17(27)2-3-20(19)28/h2-4,6,12-15H,5,7-11,16H2,1H3,(H,29,31,35)
InChIKeyHCRLXDDLVJEYRP-UHFFFAOYSA-N
XLogP3.57
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide?
The IUPAC name of N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide (CID 162441326) is N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide.
What is the SMILES notation for N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide?
The canonical SMILES for N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide is CN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1=O.
What is the InChIKey of N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide?
The InChIKey is HCRLXDDLVJEYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O3/c1-32-8-9-33(16-26(32)36)7-5-25(35)31-24-13-18(4-6-29-24)34-10-11-37-23-15-30-21(14-22(23)34)19-12-17(27)2-3-20(19)28/h2-4,6,12-15H,5,7-11,16H2,1H3,(H,29,31,35).
What are the key properties of N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide?
N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide has a molecular weight of 524.98 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide is sourced from PubChem (CID 162441326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).