cyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

C24H27FN6O3 — CID 58293658

IUPACcyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC3CCCC3)CC2)c(F)c1
InChIInChI=1S/C24H27FN6O3/c1-26-16-6-7-20(19(25)14-16)29-22-21-23(28-15-27-22)31(12-13-33-21)17-8-10-30(11-9-17)24(32)34-18-4-2-3-5-18/h6-7,14-15,17-18H,2-5,8-13H2,(H,27,28,29)
InChIKeyCTSDTJGZIAVOJN-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.65
Rot. Bonds4

About cyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

cyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (PubChem CID 58293658) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is cyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
PubChem CID58293658
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC Namecyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC3CCCC3)CC2)c(F)c1
InChIInChI=1S/C24H27FN6O3/c1-26-16-6-7-20(19(25)14-16)29-22-21-23(28-15-27-22)31(12-13-33-21)17-8-10-30(11-9-17)24(32)34-18-4-2-3-5-18/h6-7,14-15,17-18H,2-5,8-13H2,(H,27,28,29)
InChIKeyCTSDTJGZIAVOJN-UHFFFAOYSA-N
XLogP4.65
TPSA84.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The IUPAC name of cyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (CID 58293658) is cyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for cyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The canonical SMILES for cyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is [C-]#[N+]c1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC3CCCC3)CC2)c(F)c1.
What is the InChIKey of cyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The InChIKey is CTSDTJGZIAVOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-26-16-6-7-20(19(25)14-16)29-22-21-23(28-15-27-22)31(12-13-33-21)17-8-10-30(11-9-17)24(32)34-18-4-2-3-5-18/h6-7,14-15,17-18H,2-5,8-13H2,(H,27,28,29).
What are the key properties of cyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
cyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58293658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).