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

C29H33FN6O2 — CID 162441374

IUPACN-[4-[7-(5-cyclopropyl-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(C6CC6)ccc5F)cc43)ccn2)CC1
InChIInChI=1S/C29H33FN6O2/c1-34-10-12-35(13-11-34)9-7-29(37)33-28-17-22(6-8-31-28)36-14-15-38-27-19-32-25(18-26(27)36)23-16-21(20-2-3-20)4-5-24(23)30/h4-6,8,16-20H,2-3,7,9-15H2,1H3,(H,31,33,37)
InChIKeyVCYTVSRXWDRIKL-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.27
Rot. Bonds7

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

N-[4-[7-(5-cyclopropyl-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 162441374) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[4-[7-(5-cyclopropyl-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[7-(5-cyclopropyl-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID162441374
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC NameN-[4-[7-(5-cyclopropyl-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(C6CC6)ccc5F)cc43)ccn2)CC1
InChIInChI=1S/C29H33FN6O2/c1-34-10-12-35(13-11-34)9-7-29(37)33-28-17-22(6-8-31-28)36-14-15-38-27-19-32-25(18-26(27)36)23-16-21(20-2-3-20)4-5-24(23)30/h4-6,8,16-20H,2-3,7,9-15H2,1H3,(H,31,33,37)
InChIKeyVCYTVSRXWDRIKL-UHFFFAOYSA-N
XLogP4.27
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(5-cyclopropyl-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[4-[7-(5-cyclopropyl-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 162441374) is N-[4-[7-(5-cyclopropyl-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[4-[7-(5-cyclopropyl-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[4-[7-(5-cyclopropyl-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(C6CC6)ccc5F)cc43)ccn2)CC1.
What is the InChIKey of N-[4-[7-(5-cyclopropyl-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is VCYTVSRXWDRIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-34-10-12-35(13-11-34)9-7-29(37)33-28-17-22(6-8-31-28)36-14-15-38-27-19-32-25(18-26(27)36)23-16-21(20-2-3-20)4-5-24(23)30/h4-6,8,16-20H,2-3,7,9-15H2,1H3,(H,31,33,37).
What are the key properties of N-[4-[7-(5-cyclopropyl-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
N-[4-[7-(5-cyclopropyl-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 516.62 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(5-cyclopropyl-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 162441374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).