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

C29H35FN6O2 — CID 162441375

IUPACN-[4-[7-(2-fluoro-5-propan-2-ylphenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCC(C)c1ccc(F)c(-c2cc3c(cn2)OCCN3c2ccnc(NC(=O)CCN3CCN(C)CC3)c2)c1
InChIInChI=1S/C29H35FN6O2/c1-20(2)21-4-5-24(30)23(16-21)25-18-26-27(19-32-25)38-15-14-36(26)22-6-8-31-28(17-22)33-29(37)7-9-35-12-10-34(3)11-13-35/h4-6,8,16-20H,7,9-15H2,1-3H3,(H,31,33,37)
InChIKeyVQFQHYIJVSQCLG-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.51
Rot. Bonds7

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

N-[4-[7-(2-fluoro-5-propan-2-ylphenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 162441375) has the molecular formula C29H35FN6O2 and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[4-[7-(2-fluoro-5-propan-2-ylphenyl)-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-(2-fluoro-5-propan-2-ylphenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID162441375
Molecular FormulaC29H35FN6O2
Molecular Weight518.64 g/mol
Exact Mass518.28
IUPAC NameN-[4-[7-(2-fluoro-5-propan-2-ylphenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCC(C)c1ccc(F)c(-c2cc3c(cn2)OCCN3c2ccnc(NC(=O)CCN3CCN(C)CC3)c2)c1
InChIInChI=1S/C29H35FN6O2/c1-20(2)21-4-5-24(30)23(16-21)25-18-26-27(19-32-25)38-15-14-36(26)22-6-8-31-28(17-22)33-29(37)7-9-35-12-10-34(3)11-13-35/h4-6,8,16-20H,7,9-15H2,1-3H3,(H,31,33,37)
InChIKeyVQFQHYIJVSQCLG-UHFFFAOYSA-N
XLogP4.51
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[7-(2-fluoro-5-propan-2-ylphenyl)-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-(2-fluoro-5-propan-2-ylphenyl)-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-(2-fluoro-5-propan-2-ylphenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 162441375) is N-[4-[7-(2-fluoro-5-propan-2-ylphenyl)-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-(2-fluoro-5-propan-2-ylphenyl)-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-(2-fluoro-5-propan-2-ylphenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is CC(C)c1ccc(F)c(-c2cc3c(cn2)OCCN3c2ccnc(NC(=O)CCN3CCN(C)CC3)c2)c1.
What is the InChIKey of N-[4-[7-(2-fluoro-5-propan-2-ylphenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is VQFQHYIJVSQCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O2/c1-20(2)21-4-5-24(30)23(16-21)25-18-26-27(19-32-25)38-15-14-36(26)22-6-8-31-28(17-22)33-29(37)7-9-35-12-10-34(3)11-13-35/h4-6,8,16-20H,7,9-15H2,1-3H3,(H,31,33,37).
What are the key properties of N-[4-[7-(2-fluoro-5-propan-2-ylphenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
N-[4-[7-(2-fluoro-5-propan-2-ylphenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 518.64 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(2-fluoro-5-propan-2-ylphenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 162441375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).