tert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate

C22H29FN6O3 — CID 58293590

IUPACtert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCOc3c(Nc4ccncc4F)ncnc32)CC1
InChIInChI=1S/C22H29FN6O3/c1-22(2,3)32-21(30)28-10-6-15(7-11-28)29-9-4-12-31-18-19(25-14-26-20(18)29)27-17-5-8-24-13-16(17)23/h5,8,13-15H,4,6-7,9-12H2,1-3H3,(H,24,25,26,27)
InChIKeyYLOOHYXUCAUDCZ-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (PubChem CID 58293590) has the molecular formula C22H29FN6O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
PubChem CID58293590
Molecular FormulaC22H29FN6O3
Molecular Weight444.51 g/mol
Exact Mass444.23
IUPAC Nametert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCOc3c(Nc4ccncc4F)ncnc32)CC1
InChIInChI=1S/C22H29FN6O3/c1-22(2,3)32-21(30)28-10-6-15(7-11-28)29-9-4-12-31-18-19(25-14-26-20(18)29)27-17-5-8-24-13-16(17)23/h5,8,13-15H,4,6-7,9-12H2,1-3H3,(H,24,25,26,27)
InChIKeyYLOOHYXUCAUDCZ-UHFFFAOYSA-N
XLogP3.74
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (CID 58293590) is tert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCCOc3c(Nc4ccncc4F)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The InChIKey is YLOOHYXUCAUDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O3/c1-22(2,3)32-21(30)28-10-6-15(7-11-28)29-9-4-12-31-18-19(25-14-26-20(18)29)27-17-5-8-24-13-16(17)23/h5,8,13-15H,4,6-7,9-12H2,1-3H3,(H,24,25,26,27).
What are the key properties of tert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58293590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).