propan-2-yl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate

C21H27FN6O3 — CID 58293573

IUPACpropan-2-yl 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)OC(=O)N1CCC(N2CCCOc3c(Nc4ccncc4F)ncnc32)CC1
InChIInChI=1S/C21H27FN6O3/c1-14(2)31-21(29)27-9-5-15(6-10-27)28-8-3-11-30-18-19(24-13-25-20(18)28)26-17-4-7-23-12-16(17)22/h4,7,12-15H,3,5-6,8-11H2,1-2H3,(H,23,24,25,26)
InChIKeyFFUIYZZGCBVLOI-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.35
Rot. Bonds4

About propan-2-yl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate

propan-2-yl 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 58293573) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is propan-2-yl 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 Namepropan-2-yl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
PubChem CID58293573
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Namepropan-2-yl 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)OC(=O)N1CCC(N2CCCOc3c(Nc4ccncc4F)ncnc32)CC1
InChIInChI=1S/C21H27FN6O3/c1-14(2)31-21(29)27-9-5-15(6-10-27)28-8-3-11-30-18-19(24-13-25-20(18)28)26-17-4-7-23-12-16(17)22/h4,7,12-15H,3,5-6,8-11H2,1-2H3,(H,23,24,25,26)
InChIKeyFFUIYZZGCBVLOI-UHFFFAOYSA-N
XLogP3.35
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 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 propan-2-yl 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 propan-2-yl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (CID 58293573) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 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)OC(=O)N1CCC(N2CCCOc3c(Nc4ccncc4F)ncnc32)CC1.
What is the InChIKey of propan-2-yl 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 FFUIYZZGCBVLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-14(2)31-21(29)27-9-5-15(6-10-27)28-8-3-11-30-18-19(24-13-25-20(18)28)26-17-4-7-23-12-16(17)22/h4,7,12-15H,3,5-6,8-11H2,1-2H3,(H,23,24,25,26).
What are the key properties of propan-2-yl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
propan-2-yl 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 430.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 58293573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).