5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile

C25H27FN6O2 — CID 166120337

IUPAC5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile
SMILESCC(C)N1CCOc2c(F)cc(-c3coc(Nc4ccc(N5CCNCC5)c(C#N)c4)n3)cc21
InChIInChI=1S/C25H27FN6O2/c1-16(2)32-9-10-33-24-20(26)12-17(13-23(24)32)21-15-34-25(30-21)29-19-3-4-22(18(11-19)14-27)31-7-5-28-6-8-31/h3-4,11-13,15-16,28H,5-10H2,1-2H3,(H,29,30)
InChIKeyVONMYWONZSGSCF-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.11
Rot. Bonds5

About 5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile

5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile (PubChem CID 166120337) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile
PubChem CID166120337
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile
SMILESCC(C)N1CCOc2c(F)cc(-c3coc(Nc4ccc(N5CCNCC5)c(C#N)c4)n3)cc21
InChIInChI=1S/C25H27FN6O2/c1-16(2)32-9-10-33-24-20(26)12-17(13-23(24)32)21-15-34-25(30-21)29-19-3-4-22(18(11-19)14-27)31-7-5-28-6-8-31/h3-4,11-13,15-16,28H,5-10H2,1-2H3,(H,29,30)
InChIKeyVONMYWONZSGSCF-UHFFFAOYSA-N
XLogP4.11
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile
CID 166120316
N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-amine
CID 166120362
2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile
CID 166120525
6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine
CID 139410347
4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carbonitrile
CID 166120511
6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
CID 166120544
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine
CID 156639715
6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-piperidin-4-ylpyridine-2-carbonitrile
CID 139389980
5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile
CID 166121031
2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]benzene-1,4-diamine
CID 139410180
5-fluoro-4-(8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 139390107
N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139390133

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile?
The IUPAC name of 5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile (CID 166120337) is 5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile?
The canonical SMILES for 5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile is CC(C)N1CCOc2c(F)cc(-c3coc(Nc4ccc(N5CCNCC5)c(C#N)c4)n3)cc21.
What is the InChIKey of 5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile?
The InChIKey is VONMYWONZSGSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-16(2)32-9-10-33-24-20(26)12-17(13-23(24)32)21-15-34-25(30-21)29-19-3-4-22(18(11-19)14-27)31-7-5-28-6-8-31/h3-4,11-13,15-16,28H,5-10H2,1-2H3,(H,29,30).
What are the key properties of 5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile?
5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile has a molecular weight of 462.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 166120337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).